@article {2512,
	title = {Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes},
	journal = {Int. J. Quantum Chem.},
	volume = {109},
	number = {14},
	year = {2009},
	note = {ISI Document Delivery No.: 507VUTimes Cited: 1Cited Reference Count: 51Liu, Lei Vincent Tian, Wei Quan Wang, Yan Alexander6th Congress of the International-Society-for-Theoretical-Chemical-PhysicsJUL 19-24, 2008Vancouver, CANADAInt Soc Theoret Chem PhysSp. Iss. SI},
	month = {Nov},
	pages = {3441-3456},
	type = {Proceedings Paper},
	abstract = {<p>The structures, stabilities, and electronic properties of the single-vacancy-defected fullerenes, C-60 and C-70, and the single- and double-vacancy-defected single-walled carbon nanotubes (SWCNTs) were studied within density functional theory. The isomerization barriers for the single-vacancy-defected C,, on the triplet potential energy surface (PES) are lower than those on the singlet PES. The symmetric double-vacancy-defected (10,0) SWCNT is the most stable one among the models investigated. According to the analyses of frontier molecular orbitals (FMOs), nature bond orbitals, and local density of states, introduction of vacancy on the SWCNT decreases the band gap of semiconducting SWCNT, increases the band gap of conducting SWCNT, destructs the pi conjugation of the FMOs, and gives rise to enhanced chemical activity. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3441-3456, 2009</p>},
	keywords = {BUCKMINSTERFULLERENE, C-60, COMPUTATIONS, CONDUCTANCE, density, EXCHANGE, FULLERENE, GENERALIZED GRADIENT APPROXIMATION, GROWTH, INHIBITION, OXIDES, single-walled carbon nanotube, vacancy defect},
	isbn = {0020-7608},
	url = {<Go to ISI>://000270884200026},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {2664,
	title = {Gas-Phase H/D Exchange and Collision Cross Sections of Hemoglobin Monomers, Dimers, and Tetramers},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {20},
	number = {3},
	year = {2009},
	note = {ISI Document Delivery No.: 417NGTimes Cited: 1Cited Reference Count: 71Wright, P. John Douglas, D. J.},
	month = {Mar},
	pages = {484-495},
	type = {Article},
	abstract = {The conformations of gas-phase ions of hemoglobin, and its dimer and monomer subunits have been studied with H/D exchange and cross section measurements. During the H/D exchange measurements, tetramers undergo slow dissociation to dimers, and dimers to monomers, but this did not prevent drawing conclusions about the relative exchange levels of monomers, dimers, and tetramers. Assembly of the monomers into tetramers, hexamers, and octamers causes the monomers to exchange a greater fraction of their hydrogens. Dimer ions, however, exchange a lower fraction of their hydrogens than monomers or tetramers. Solvation of tetramers affects the exchange kinetics. Solvation molecules do not appear to exchange, and solvation lowers the overall exchange level of the tetramers. Cross section measurements show that monomer ions in low charge states, and tetramer ions have compact structures, comparable in size to the native conformations in solution. Dimers have remarkably compact structures, considerably smaller than the native conformation in solution and smaller than might be expected from the monomer or tetramer cross sections. This is consistent with the relatively low level of exchange of the dimers. (J Am Soc Mass Spectrom 2009, 20, 484-495) (C) 2009 Published by Elsevier Inc. on behalf of American Society for Mass Spectrometry},
	keywords = {ACID-INDUCED DENATURATION, CYTOCHROME-C IONS, DIFFERENT SOLUTION CONFORMATIONS, ELECTROSPRAY MASS-SPECTROMETRY, EXCHANGE, GLOBIN CHAINS, HYDROGEN/DEUTERIUM, ION-TRAP, MYOGLOBIN IONS, noncovalent protein complexes, OF-FLIGHT SYSTEM, QUADRUPOLE},
	isbn = {1044-0305},
	url = {<Go to ISI>://000264082200018},
	author = {Wright, P. J. and Douglas, D. J.}
}
@article {2169,
	title = {Serendipitous syntheses of Rh(H)(2)Cl(PRPh2)(3) complexes, and their crystal structures, where R = Me, Cy (cyclohexyl)},
	journal = {Inorganica Chimica Acta},
	volume = {361},
	number = {7},
	year = {2008},
	note = {ISI Document Delivery No.: 304ETTimes Cited: 4Cited Reference Count: 40Lorenzini, Fabio Patrick, Brian O. James, Brian R.},
	month = {May},
	pages = {2123-2130},
	type = {Article},
	abstract = {Reactions of RhCl(cod)(THP) (cod = 1,5-cyclooctadiene; THP = P(CH2OH)(3)) with PMePh2 or PCyPh2 (Cy = cyclohexyl) in acetone/MeOH solution under H-2 surprisingly form the complexes cis,mer-Rh(H)Cl-2(PRPh2)(3) (R = Me or Cy); both complexes are characterized by crystallography (the first structures in which the hydride ligands of such dihydrido-chloro-trisphosphine complexes have been located), and by detailed H-1 and P-31 NMR spectroscopy. The key role of the THP in the observed chemistry is discussed. (C) 2007 Elsevier B.V. All rights reserved.},
	keywords = {CRYSTALLOGRAPHY, ETHYLENE, EXCHANGE, HOMOGENEOUS CATALYTIC HYDROGENATION, hydride, hydride complexes, NMR, PARAHYDROGEN-INDUCED POLARIZATION, PHOSPHINE COMPLEXES, rhodium, RHODIUM(I), SPECTROSCOPY, TERTIARY PHOSPHINES, WATER, WILKINSONS CATALYST},
	isbn = {0020-1693},
	url = {<Go to ISI>://000256093500040},
	author = {Lorenzini, F. and Patrick, B. O. and James, Brian R.}
}
@article {1338,
	title = {Salts of the cobalt(I) complexes [Co(CO)(5)](+) and[Co(CO)(2)(NO)(2)](+) and the Lewis acid-base adduct [CO2(CO)(7)CO-B(CF3)(3)]},
	journal = {Chemistry-a European Journal},
	volume = {12},
	number = {32},
	year = {2006},
	note = {ISI Document Delivery No.: 110YZTimes Cited: 4Cited Reference Count: 60Bernhardt, Eduard Finze, Maik Willner, Helge Lehmann, Christian W. Aubke, Friedhelm},
	month = {Nov},
	pages = {8276-8283},
	type = {Article},
	abstract = {The reaction of [Co-2(CO)(8)] with (CF3)(3)BCO in hexane leads to the Lewis acid-base adduct [CO2(CO)(7)COB(CF3)(3)] in high yield. When the reaction is performed in anhydrous HF solution [Co(CO)(5)][(CF3)(3)BF] is isolated. The product contains the first example of a homoleptic metal pentacarbonyl cation with 18 valence electrons and a trigonal-bipyramidal structure. Treatment of [Co-2(CO)(8)] or [Co(CO)(3)NO] with NO+ salts of weakly coordinating anions results in mixed crystals containing the [Co(CO)(5)](+)/[Co(CO)(2)(NO)(2)](+) ions or pure novel [Co(CO)(2)(NO)(2)](+) salts, respectively. This is a promising route to other new metal carbonyl nitrosyl cations or even homoleptic metal nitrosyl cations. All compounds were characterized by vibrational spectroscopy and by single-crystal X-ray diffraction.},
	keywords = {ALUMINUM HALIDES, ANIONS, carbonyl ligands, cobalt, density, density functional calculations, DICOBALT OCTACARBONYL, EXCHANGE, LIGANDS, METAL-CARBONYL CATIONS, NITRIC-OXIDE, NITROSYL, SOLID-STATE, SPECTROSCOPIC PROPERTIES, vibrational spectroscopy, VIBRATIONAL-SPECTRA},
	isbn = {0947-6539},
	url = {<Go to ISI>://000242418600008},
	author = {Bernhardt, E. and Finze, M. and Willner, H. and Lehmann, C. W. and Aubke, F.}
}
@article {1524,
	title = {Unambiguous determination of the ionization state of a glycoside hydrolase active site lysine by H-1-N-15 heteronuclear correlation spectroscopy},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {48},
	year = {2006},
	note = {ISI Document Delivery No.: 110GSTimes Cited: 15Cited Reference Count: 15Poon, David K. Y. Schubert, Mario Au, Jason Okon, Mark Withers, Stephen G. McIntosh, Lawrence P.},
	month = {Dec},
	pages = {15388-15389},
	type = {Article},
	keywords = {AMINO-ACIDS, beta, EXCHANGE, MAGNETIC-RESONANCE, NMR, PROTEINS},
	isbn = {0002-7863},
	url = {<Go to ISI>://000242367000018},
	author = {Poon, D. K. Y. and Schubert, M. and Au, J. and Okon, M. and Withers, S. G. and McIntosh, L. P.}
}
@article {824,
	title = {The rotational spectrum, nuclear field shift effects, Pt-195 nuclear spin-rotation constant, and electric dipole moment of PtSi},
	journal = {Journal of Molecular Spectroscopy},
	volume = {223},
	number = {2},
	year = {2004},
	note = {ISI Document Delivery No.: 771HGTimes Cited: 11Cited Reference Count: 52},
	month = {Feb},
	pages = {185-194},
	type = {Article},
	abstract = {The pure rotational spectrum of the X(1)Sigma(+) ground electronic state of platinum monosilicide has been measured for nine isotopomers. For the most abundant isotopomer, (PtSi)-Pt-194-Si-28, the J = 1-0 and the J = 2-1 transitions were recorded up to the fourth vibrationally excited state. The data set obtained enabled a multi-isotopomer fit to a Dunham-type expression and the constants Y-01, Y-02, Y-11, Y-21, and Y-31 were determined. In the process of fitting the data it was necessary to include Born-Oppenheimer breakdown correction terms and the values and significance of these terms are discussed. Strong evidence is presented indicating within the rotational spectrum the presence of field shift effects due to the finite size of the Pt nucleus. The nuclear spin-rotation constant, C-I(Pt-195) is found to be 30.98(157)kHz in the ground vibrational state. Hyperfine structure arising from the Si-29 nucleus was not observed. The measurement of Stark shifts in the rotational spectrum of PtSi has enabled the determination of the dipole moments for the (PtSi)-Pt-194-Si-28 and (PtSi)-Pt-196-Si-28 isotopomers. Published by Elsevier Inc.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CHARGE RADII, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, EXCHANGE, HYPERFINE CONSTANTS, ISOTOPE, STATES, TRANSFORM MICROWAVE SPECTROSCOPY, WAVE SPECTRA},
	isbn = {0022-2852},
	url = {<Go to ISI>://000188779100010},
	author = {Cooke, S. A. and Gerry, M. C. L. and Brugh, D. J. and Suenram, R. D.}
}
@article {827,
	title = {Using ellipsoids to model charge distributions in gas phase protein complex ion dissociation},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {82},
	number = {12},
	year = {2004},
	note = {ISI Document Delivery No.: 898JHTimes Cited: 12Cited Reference Count: 31},
	month = {Dec},
	pages = {1736-1744},
	type = {Article},
	abstract = {Gas phase protein complex dissociation was modelled using ellipsoids on which discrete charges were placed in randomly chosen charge sites. A number of sizes, shapes, orientations, and types of ellipsoids were considered. For each case, charge transfer parameters and electrostatic energies were calculated as a function of the fractional surface area. It was found that to within 10-15\%, the charge on product ions after dissociation is distributed according to their fractional surface area. This can imply, for example, that in experiments measuring the dissociation of homodimers, charge asymmetries of greater than 10-15\% in the product ions signal that one of the ions has greatly increased its surface area, such as would occur with unfolding. This assumes that proton transfer occurs on a timescale fast enough that the dissociation products adopt the minimum electrostatic energy configuration. Calculation of this energy shows that it is minimized when one or more of the monomers is in an extended conformation.},
	keywords = {charge asymmetry, CYTOCHROME-C, ELECTROSPRAY-IONIZATION, ellipsoid charge model, EXCHANGE, IONIZATION MASS-SPECTROMETRY, ORIGIN, protein complex dissociation},
	isbn = {0008-4042},
	url = {<Go to ISI>://000227072600011},
	author = {Csiszar, S. and Thachuk, M.}
}
@article {762,
	title = {Cationic carbonyl complexes of rhodium(I) and rhodium(III): Syntheses, vibrational spectra, NMR studies, and molecular structures of tetrakis(carbonyl)rhodium(I) heptachlorodialuminate and -gallate, [Rh(CO)(4)][Al2Cl7] and [Rh(CO)(4)][Ga2Cl7]},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {12},
	year = {2003},
	note = {ISI Document Delivery No.: 688AXTimes Cited: 6Cited Reference Count: 73},
	month = {Jun},
	pages = {3801-3814},
	type = {Article},
	abstract = {{Dimeric rhodium(I) bis(carbonyl) chloride, [Rh(CO)(2)(mu-Cl)](2), is found to be a useful and convenient starting material for the syntheses of new cationic carbonyl complexes of both rhodium(l) and rhodium(III). Its reaction with the Lewis acids AlCl3 or GaCl3 produces in a CO atmosphere at room temperature the salts [Rh(CO)(4)][M2CI7] (M = Al, Ga), which are characterized by Raman spectroscopy and single-crystal X-ray diffraction. Crystal data for [Rh(CO)(4)][Al2Cl7]: triclinic, space group P1 (No. 2); a = 9.705(3)},
	keywords = {ACIDS, ANIONS, CO, CRYSTAL, EXCHANGE, IR, metals, MONOXIDE, RH, UNDECAFLUORODIANTIMONATE(V)},
	isbn = {0020-1669},
	url = {<Go to ISI>://000183410900016},
	author = {von Ahsen, B. and Bach, C. and Berkei, M. and Kockerling, M. and Willner, H. and Hagele, G. and Aubke, F.}
}
@article {569,
	title = {dlf complexes with uniform coordination geometry: Structural and magnetic properties of an LnNi2 core supported by a heptadentate amine phenol ligand},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {5},
	year = {2003},
	note = {ISI Document Delivery No.: 653EVTimes Cited: 20Cited Reference Count: 37},
	month = {Mar},
	pages = {1576-1583},
	type = {Article},
	abstract = {The synthesis and physical characterization of a series of lanthanide (Ln(III)) and nickel (Ni-II) mixed trimetallic complexes with the heptadentate (N4O3) amine phenol ligand H(3)trn [tris(2{\textquoteright}-hydroxybenzylaminoethyl)amine] has been accomplished in order to extend our understanding of how amine phenol ligands can be used to coaggregate d- and f-block metal ions and to investigate further the magnetic interaction between these ions. The one-pot reaction in methanol of stoichiometric amounts of H(3)trn with NiX2.6H(2)O (X = ClO4, NO3) followed by addition of the corresponding LnX(3).6H(2)O salt, and then base, produces complexes of the general formula [LnNi(2)(trn)(2)]X.nH(2)O.The complexes were characterized by a variety of analytical techniques. Crystals of five of the complexes were grown from methanol solutions and their structures were determined by X-ray analysis: [PrNi2(trn)(2)(CH3OH)]ClO4.4CH(3)-OH.H2O, [SmNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.2H(2)O, [TbNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.3H(2)O, [ErNi2(trn)(2)(CH3OH)]-NO3.6CH(3)OH, and [LuNi2(trn)(2)(CH3OH)]NO3.4.5CH(3)OH.1.5H(2)O. The [LnNi(2)(trn)(2)(CH3OH)](+) complex cation consists of two octahedral Ni-II ions, each of which is encapsulated by the ligand trn(3-) in an N4O2 coordination sphere with one phenolate O atom not bound to Ni-II. Each [Ni(trn)](-) unit acts as a tridentate ligand toward the Ln(III) ion via two bridging and one nonbridging phenolate donors. Remarkably, in all of the structurally characterized complexes, Ln(III) is seven-coordinate and has a flattened pentagonal bipyramidal geometry. Such uniform coordination behavior along the whole lanthanide series is rare and can perhaps be attributed to a mismatch between the geometric requirements of the bridging and nonbridging phenolate donors. Magnetic studies indicate that ferromagnetic exchange occurs in the Ni-II/Ln(II) complexes where Ln = Gd, Tb, Dy, Ho, or Er.},
	keywords = {AGENTS, BLOCK, CRYSTAL-STRUCTURE, DY, EXCHANGE, IONS, LANTHANIDE COMPLEXES, METAL, MOLECULES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000181423000026},
	author = {Bayly, S. R. and Xu, Z. Q. and Patrick, B. O. and Rettig, S. J. and Pink, M. and Thompson, R. C. and Orvig, Chris}
}
@article {569,
	title = {dlf complexes with uniform coordination geometry: Structural and magnetic properties of an LnNi2 core supported by a heptadentate amine phenol ligand},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {5},
	year = {2003},
	note = {ISI Document Delivery No.: 653EVTimes Cited: 20Cited Reference Count: 37},
	month = {Mar},
	pages = {1576-1583},
	type = {Article},
	abstract = {The synthesis and physical characterization of a series of lanthanide (Ln(III)) and nickel (Ni-II) mixed trimetallic complexes with the heptadentate (N4O3) amine phenol ligand H(3)trn [tris(2{\textquoteright}-hydroxybenzylaminoethyl)amine] has been accomplished in order to extend our understanding of how amine phenol ligands can be used to coaggregate d- and f-block metal ions and to investigate further the magnetic interaction between these ions. The one-pot reaction in methanol of stoichiometric amounts of H(3)trn with NiX2.6H(2)O (X = ClO4, NO3) followed by addition of the corresponding LnX(3).6H(2)O salt, and then base, produces complexes of the general formula [LnNi(2)(trn)(2)]X.nH(2)O.The complexes were characterized by a variety of analytical techniques. Crystals of five of the complexes were grown from methanol solutions and their structures were determined by X-ray analysis: [PrNi2(trn)(2)(CH3OH)]ClO4.4CH(3)-OH.H2O, [SmNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.2H(2)O, [TbNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.3H(2)O, [ErNi2(trn)(2)(CH3OH)]-NO3.6CH(3)OH, and [LuNi2(trn)(2)(CH3OH)]NO3.4.5CH(3)OH.1.5H(2)O. The [LnNi(2)(trn)(2)(CH3OH)](+) complex cation consists of two octahedral Ni-II ions, each of which is encapsulated by the ligand trn(3-) in an N4O2 coordination sphere with one phenolate O atom not bound to Ni-II. Each [Ni(trn)](-) unit acts as a tridentate ligand toward the Ln(III) ion via two bridging and one nonbridging phenolate donors. Remarkably, in all of the structurally characterized complexes, Ln(III) is seven-coordinate and has a flattened pentagonal bipyramidal geometry. Such uniform coordination behavior along the whole lanthanide series is rare and can perhaps be attributed to a mismatch between the geometric requirements of the bridging and nonbridging phenolate donors. Magnetic studies indicate that ferromagnetic exchange occurs in the Ni-II/Ln(II) complexes where Ln = Gd, Tb, Dy, Ho, or Er.},
	keywords = {AGENTS, BLOCK, CRYSTAL-STRUCTURE, DY, EXCHANGE, IONS, LANTHANIDE COMPLEXES, METAL, MOLECULES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000181423000026},
	author = {Bayly, S. R. and Xu, Z. Q. and Patrick, B. O. and Rettig, S. J. and Pink, M. and Thompson, R. C. and Orvig, Chris}
}
@article {745,
	title = {Side-on bridging coordination of N-2: Spectroscopic characterization of the planar Zr2N2 core and theoretical investigation of its butterfly distortion},
	journal = {Chemistry-a European Journal},
	volume = {9},
	number = {2},
	year = {2003},
	note = {ISI Document Delivery No.: 638VDTimes Cited: 14Cited Reference Count: 37},
	month = {Jan},
	pages = {520-530},
	type = {Article},
	abstract = {The vibrational and electronic structure of the side-on N-2-bridged Zr complex [{(P2N2)Zr}(2)(u-n(2):n(2)-N-2)] (P2N2=PhP(CH2SiMe2NSiMe2CH2)(2)PPh) were analyzed. The vibrational characterization of the planar Zr2N2 core was based on resonance Raman and infrared spectroscopy. In the Raman spectrum, the N-N stretching band is found at 775 cm(-1) with an isotope shift of 22 cm(-1). Due to its appearance in many overtones and combination modes, the metal-metal stretch is assigned to the peak at 295 cm(-1). The two ungerade modes of the Zr2N2 core were identified in the infrared spectrum. Based on these four vibrations of the Zr2N2 unit, a quantum chemical assisted normal coordinate analysis (OCA-NCA) was performed. The force constants for the N-N and Zr-N bonds were calculated to be 1.53 and 2.58 mdyn Angstrom(-1), respectively. The butterfly distortion of the Zr2N2 unit obtained in DFT geometry optimizations of planar side-on N-2-bridged Zr complexes was analyzed in more detail. It was found that on bending of the Zr2N2 core, the lone pairs of the axial amide ligands are rotated by 90degrees. The bent Zr2N2 unit is 11 kcal mol(-1) lower in energy than the planar core due to a more uniform distribution of electron density between the metal atoms and NZ and delocalization of electron density from the amide ligands to the Zr2N2 unit. The spectroscopic implications of this distortion are analyzed.},
	keywords = {<P2N2>ZR(MU-ETA(2)-N-2)ZR<P2N2>, coordination modes, CRYSTAL-STRUCTURE, DIHYDROGEN, DINITROGEN COMPLEX, DINITROGEN COMPLEXES, END-ON, EXCHANGE, METAL, MOLECULAR CALCULATIONS, NITROGEN, POTENTIALS, REDUCTION, SPECTROSCOPY, vibrational, ZIRCONIUM},
	isbn = {0947-6539},
	url = {<Go to ISI>://000180592000018},
	author = {Studt, F. and Morello, L. and Lehnert, N. and Fryzuk,Michael D. and Tuczek, F.}
}
@article {380,
	title = {Hydroboration of coordinated dinitrogen: A new reaction for the N-2 ligand that results in its functionalization and cleavage},
	journal = {Angewandte Chemie-International Edition},
	volume = {41},
	number = {19},
	year = {2002},
	note = {ISI Document Delivery No.: 604GZTimes Cited: 48Cited Reference Count: 30},
	pages = {3709-3712},
	type = {Article},
	keywords = {ACTIVATION, COMPLEX, DINITROGEN, END-ON, EXCHANGE, hydroboration, iron, MILD CONDITIONS, nitrides, NITROGEN, nitrogen fixation, REDUCTION, SIDE-ON, tantalum, TUNGSTEN},
	isbn = {1433-7851},
	url = {<Go to ISI>://000178609900046},
	author = {Fryzuk,Michael D. and MacKay, B. A. and Johnson, S. A. and Patrick, B. O.}
}
@article {461,
	title = {Synthesis and conformational dynamics of ortho-xylyl-bridged-[4]cavitands},
	journal = {Tetrahedron},
	volume = {58},
	number = {4},
	year = {2002},
	note = {ISI Document Delivery No.: 515QLTimes Cited: 10Cited Reference Count: 24},
	month = {Jan},
	pages = {787-798},
	type = {Article},
	abstract = {ortho-Xylyl-[4]cavitands 2 to 6 were synthesized from bromoresorcin[4] arenes 1. Cavitands 2 to 6 show C-4nu symmetry in their H-1 NMR spectra at higher temperatures. Dynamic H-1 NMR studies of 2 to 6 indicate the C-4nu symmetry is due to fast interconversion of rectangular C-2nu isomers. This is supported by the crystal structure of 2a, which shows a C-2nu rectangular structure. The activation energy barriers for 2a and 2b were measured by quantitative 1D NOESY (EXSY) experiments. The results were analyzed by the initial rate approximation and matrix calculations. The activation energy barrier was found to depend strongly on the size of the upper rim group (Br, H, OH, CN). In addition, replacing the phenolic proton of tetrol derivatives 4a and 4b with metal ions raises the energy barrier further, likely via bridging metal cations. The two tetrabromo compounds (2a and 2b) reveal a sensitivity of the activation barrier to the feet of the cavitands. Cavitand 6 may act as a hub for radially expanded cavitands. The advantages of the 1D NOESY experiments over the more commonly used two-dimensional experiments are discussed. (C) 2002 Elsevier Science Ltd. All rights reserved.},
	keywords = {1D NOESY (EXSY), CARCEPLEXES, CAVITANDS, CHEMICAL-EXCHANGE, DEEP-CAVITY CAVITANDS, dynamic H-1 NMR, EXCHANGE, HEMICARCEPLEXES, KINETICS, MAGNETIC-RESONANCE SPECTROSCOPY, NMR},
	isbn = {0040-4020},
	url = {<Go to ISI>://000173506800019},
	author = {Naumann, C. and Patrick, B. O. and Sherman, J. C.}
}
@article {440,
	title = {Synthesis and structure of dimeric Rh-bis(tertiary phosphine) complexes, exceptionally useful synthetic precursors},
	journal = {Comptes Rendus Chimie},
	volume = {5},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 617WPTimes Cited: 12Cited Reference Count: 35},
	month = {May},
	pages = {373-378},
	type = {Article},
	abstract = {Removal of the MeOH and hydrogen from the known cis, trans, cis-Rh-111-dihydrido complexes [Rh(H)(2)(PR3)(2)(MeOH)(2)]PF6 (R= Ph, p-tolyl) results in formation of the dimeric species [Rh-2(PR3)(4)][PF6](2); X-ray analysis shows the complexes to be [(Ph3P)Rh(mu-PhPPh2)](2)(PF6](2) (and the p-tolyl analogue) containing bridged eta(6)-arene moieties, while H-1 and C-13 NMR data in CD2Cl2 provide evidence for Teta(4)-coordination of the arene within the dimer. In more strongly coordinating solvents, formation of cis-{Rh(PR3)(2)(solvent)(2)}PF6 is observed, while formation of [(PR3)(2)Rh(eta(6)-toluene)]PF6 is evident in toluene solution, and this exists in equilibrium with the bis(solvent) species in the presence, for example, of acetone or MeOH. At ambient conditions, none of the arene-containing complexes effected catalytic H-2-hydrogenation of toluene.},
	keywords = {arene complexes, CATIONIC RHODIUM COMPLEXES, EXCHANGE, imines, LIGANDS, METAL-COMPLEXES, OLEFINS, PHOSPHINE COMPLEXES, Rh complexes, SELECTIVE HYDROGENATION, X-ray structures},
	isbn = {1631-0748},
	url = {<Go to ISI>://000179384300004},
	author = {Marcazzan, P. and Ezhova, M. B. and Patrick, B. O. and James, Brian R.}
}
@article {4995,
	title = {Intermolecular C-H activation of hydrocarbons by tungsten alkylidene complexes: An experimental and computational mechanistic study},
	journal = {Organometallics},
	volume = {20},
	number = {23},
	year = {2001},
	note = {ISI Document Delivery No.: 493VBTimes Cited: 17Cited Reference Count: 65},
	month = {Nov},
	pages = {4939-4955},
	type = {Article},
	abstract = {Cp*W(NO)(CH2CMe3)(2) (1) and Cp*W(NO)(CH2CMe3)(CH2C6H5) (2) under moderate conditions (70 degreesC, 40 h) generate the reactive complexes Cp*W(NO)(=CHCMe3) (A) and Cp*W(NO)(=CHC6H5) (B), respectively, which activate hydrocarbon solvents via the addition of C-H across the M=C bond. The alpha -deuterated derivative Cp*W(NO)(CD2CMe3)(2) (1-d(4)) undergoes intramolecular H/D exchange within the neopentyl ligands, consistent with the formation of a-neopentane complexes prior to neopentane elimination. The thermolysis of 1 in a 1:1 molar mixture of tetramethylsilane-h(12) and tetramethylsilane-d(12) (70 degreesC, 40 h) yields an intermolecular KIE of 1.07(4):1. Thermolysis of I and 2 in 1:1 benzene/benzene-d(6) yields intermolecular KIEs of 1.03(5):1 and 1.17(19):1, respectively. The KIE values are inconsistent with rate-determining C-H bond addition to the M=C linkage and indicate that coordination of the substrate to the metal center is the discriminating factor in alkane and arene intermolecular competitions. The complexes Cp*W(NO)(CH2CMe3)(C6D5) (5-d(5)) and CP*W(NO)(CH2C6H5)(C6D5) (6-d(5)) convert to the respective H/D scrambled products Cp*W(NO)(CHDsynCMe3)(C6D4H1) (5{\textquoteright}-d(5)) and Cp*W(NO)(CHDsynC6H5)(C6D4H1) (6{\textquoteright}-d(5)) under thermolytic conditions, consistent with the occurrence of reversible aromatic sp(2) C-H bond cleavage. The results suggest that the previously reported discrimination between the aryl and benzyl products of toluene activation by A and B originates from coordination of toluene to the metal center in two distinct modes. Supporting DFT calculations on the activation of toluene by CpW(NO)(=CH2) (C) indicate that aromatic sp(2) C-H bond activation proceeds through a pi -arene complex, while benzylic sp(3) C-H bond activation proceeds through a eta (2)(C,H),sigma -phenylmethane complex. The principal factor behind the preferential formation of the aryl products appears to be the relative energies of formation of these intermediates.},
	keywords = {BOND ACTIVATION, EFFECTIVE CORE POTENTIALS, EXCHANGE, METAL-ALKANE COMPLEXES, METHANE, METHYL-HYDRIDE, MOLECULAR CALCULATIONS, MOLYBDENUM, ORGANOMETALLIC NITROSYL CHEMISTRY, REDUCTIVE ELIMINATION},
	isbn = {0276-7333},
	url = {<Go to ISI>://000172243200026},
	author = {Adams, C. S. and Legzdins,Peter and McNeil, W. S.}
}
@article {4678,
	title = {Density-functional calculations of molecular electron affinities},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {10},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 261MCTimes Cited: 8Cited Reference Count: 25},
	month = {Sep-Oct},
	pages = {354-358},
	type = {Article},
	abstract = {Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green{\textquoteright}s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY},
	isbn = {0103-5053},
	url = {<Go to ISI>://000084012100003},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4230,
	title = {Density-functional calculation of the inner-shell spectra for two stable enol tautomers: acetylacetone and malonaldehyde},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {94},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 100GBTimes Cited: 10Cited Reference Count: 25},
	month = {Jun},
	pages = {181-185},
	type = {Article},
	abstract = {In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke{\textquoteright}s exchange functional and Perdew{\textquoteright}s correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s {\textendash}> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, ATOMS, core electron binding energies, density, ELECTRON BINDING-ENERGIES, enols of acetylacetone and malonaldehyde, EXCHANGE, functional theory, HYDROGEN, INNER-SHELL EXCITATION, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://000074806800018},
	author = {Chong, D. P. and Hu, C. H.}
}
@article {4297,
	title = {Intramolecular protonation and other mechanisms for substitution reactions of hydrido(thiolato)- and di(thiolato)-ruthenium(II) phosphine complexes},
	journal = {Inorganica Chimica Acta},
	volume = {280},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 124VGTimes Cited: 3Cited Reference Count: 28},
	month = {Oct},
	pages = {75-86},
	type = {Article},
	abstract = {Reactions of cct-RuH(SR) (CO)(2)(PPh3)(2) (1) (cct = cis, cis, traits) with R{\textquoteright}SH provide cct-RuH(SR{\textquoteright}) (CO)(2)(PPh3)(2) (R = alkyl, aryl); based on described kinetic data, the proposed mechanism involves PPh3 loss, coordination of R{\textquoteright}SH, intramolecular protonation of RS- by R{\textquoteright}SH, and RSH elimination. The intramolecular protonation step circumvents a potentially slow RSH reductive elimination step. A similar mechanism is proposed for the thiol exchange reactions of cct-Ru(SR)(2)(CO)(2)(PPh3)(2) (2). A corresponding dissociative mechanism is also proposed for the reaction of 1 with P(p-tolyl)(3), which gives cct-RuH(SR) (CO)(2)(PPh3) (P(p-tolyl)(3)) and cct-RuH(SR) (CO)(2)(P(p-tolyl)(3))(2). Other reactions described include the reactions of 1 with H-2, CO, HCl and PPh3, and the reactions of 2 with P(p-tolyl)(3) and H-2. Exposure to light causes 2 to dimerize in solution. (C) 1998 Elsevier Science S.A. All rights reserved.},
	keywords = {ACTIVE-SITES, EXCHANGE, hydride complexes, IRON-SULFUR PROTEINS, kinetics and mechanism, LIGANDS, MOLECULAR-HYDROGEN, nitrogenase, ruthenium complexes, SYNTHETIC ANALOGS, TETRANUCLEAR CLUSTERS <FE4S4(SR)4>2, thiolate complexes, THIOLATO, TRANSITION-METAL COMPLEXES},
	isbn = {0020-1693},
	url = {<Go to ISI>://000076202900012},
	author = {Jessop, P. G. and James, Brian R.}
}
@article {4423,
	title = {Theory of muon spin relaxation of Mu+CO},
	journal = {Physical Review A},
	volume = {58},
	number = {6},
	year = {1998},
	note = {ISI Document Delivery No.: 145CDTimes Cited: 5Cited Reference Count: 35},
	month = {Dec},
	pages = {4431-4446},
	type = {Article},
	abstract = {In previous papers [Phys. Rev. A 50, 4743 (1994); 54, 4815 (1996)] a theoretical description of the signals associated with the muon spin relaxation of simple muonated gaseous radicals has been presented. These gaseous radicals were assumed to have been formed during the slowing down process of the muons in the gaseous target and assumed to be stable chemical species at the initial observation time. The observed signals were attributed to these stable radicals. In this paper the theoretical description is extended to include situations where the radicals are formed in slow processes as opposed to fast processes with the assumption that the muon exists as muonium at the initial observation time. This muonium then reacts for the time duration of the experiment, which is limited by the muon{\textquoteright}s lifetime. The theoretical treatment is based on an operator expansion of the spin density operators for muonium and for the molecular radicals whose time dependences are described by a set of coupled linearized quantum kinetic equations. Relaxation of the signals is due to two effects, namely, the chemical reactions themselves and the collisions that reorient the molecular radical{\textquoteright}s rotational angular momentum. This affects the muon{\textquoteright}s spin via intramolecular couplings between the muon{\textquoteright}s spin, the radical{\textquoteright}s free-electron spin, and the radical{\textquoteright}s rotational angular momentum. The coefficients of the radical{\textquoteright}s spin Hamiltonian, the collisional reorientation lifetimes (cross sections), and the chemical reaction rates may be used as fitting parameters to describe the experimental signals. These could also be calculated from first principles. [S1050-2947(98)00212-1].},
	keywords = {EXCHANGE, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, O-2, radicals, REACTION-KINETICS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000077352700025},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {4095,
	title = {Addition reactions and longitudinal field spin relaxation of small radicals in gases: Mu+CO and Mu+N2O},
	journal = {Hyperfine Interactions},
	volume = {106},
	number = {1-4},
	year = {1997},
	note = {ISI Document Delivery No.: XB055Times Cited: 4Cited Reference Count: 297th International Conference on Muon Spin Rotation, Relaxation, ResonanceAPR 15-19, 1996NIKKO, JAPANUniv Tokyo, Meson Sci Lab, Inst Phys \& Chem Res, Muon Sci Lab},
	pages = {181-186},
	type = {Proceedings Paper},
	abstract = {Muon spin relaxation has been measured in longitudinal magnetic fields for Mu + CO and Mu + N2O reactions. The interpretation of the results for these small molecules, which are quite different than those obtained in larger molecule systems (e.g., Mu-ethyl and Mu-t-butyl radicals), are made with the phenomenological model for Mu-radical spin relaxation previously proposed. Proper fitting procedures are important in these cases and are discussed in the present paper.},
	keywords = {DEPENDENCE, DYNAMICS, EXCHANGE, HYPERFINE COUPLING-CONSTANTS, PHASE, RESONANCE},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1997XB05500026},
	author = {Pan, J. J. and Arseneau, D. J. and Senba, M. and Shelley, M. and Fleming, Donald G.}
}
@article {3878,
	title = {Chain-structured cis-hydroxoaquachromium(III) complexes and their magnetic properties},
	journal = {Inorganic Chemistry},
	volume = {36},
	number = {19},
	year = {1997},
	note = {ISI Document Delivery No.: XV964Times Cited: 14Cited Reference Count: 16},
	month = {Sep},
	pages = {4147-4150},
	type = {Article},
	abstract = {{Antiferromagnetic coupling between chromium(III) atoms was found to exist in two cis-hydroxoaquachromiu-(III) complexes, having a chain structure with mu-H3O2- bridges. Compound 1, trans-[Cr(Py)(2)(H3O2)(2)]Cl (Py pyridine), consists of infinite chains of Cr(III) ions bridged by two H3O2- units with Cr...Cr and O...O separations of 5.2073(5) and 2.422(2) Angstrom, respectively. Compound 2, alpha-cis-[Cr(bispicen)(H3O2)]I-2 [bispicen = N,N{\textquoteright}-bis(2-pyridylmethyl)-1,2-ethanediamine], consists of infinite chains of Cr(III) ions bridged by one H3O2- unit with Cr...Cr and O...O separations of 5.6328(6) and 2.428(5) Angstrom, respectively. The exchange coupling constants},
	keywords = {BRIDGING LIGAND, DISTANCE, EXCHANGE, H3O2, IONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1997XV96400001},
	author = {Ardon, M. and Bino, A. and Michelsen, K. and Pedersen, E. and Thompson, R. C.}
}
@article {3938,
	title = {The effect of organotin compounds on the permeability of model biological membranes},
	journal = {Applied Organometallic Chemistry},
	volume = {11},
	number = {5},
	year = {1997},
	note = {ISI Document Delivery No.: WZ733Times Cited: 7Cited Reference Count: 28Pacifichem 95 Meeting on Safety and Environmental Effects of Organometallics1995HONOLULU, HI},
	month = {May},
	pages = {369-379},
	type = {Proceedings Paper},
	abstract = {The efflux of dimethylarsinic acid (DMA) from liposomes formed from egg phosphatidylcholine (EPC) is increased when tributyltin chloride (TBT) is added to the extraliposomal compartment; however the addition of monobutyltin trichloride (MBT) slows down the efflux. When the liposomes are prepared from EPC and organotin compounds, different mechanisms for DMA efflux seem to operate: TBT-EPC liposomes show a mixture of facilitated and passive diffusion; MBT-EPC liposomes show only passive diffusion. The facilitated diffusion of DMA(-) seems to be stopped by the addition of TBT to the extraliposomal compartment. (C) 1997 by John Wiley \& Sons, Ltd.},
	keywords = {bilayer, DIMETHYLARSINIC ACID, efflux, egg, ERYTHROCYTE, EXCHANGE, facilitated diffusion, LIPOSOMES, membrane modification, monobutyltin, NMR, PHOSPHATIDYLCHOLINE, tributyltin chloride, trichloride},
	isbn = {0268-2605},
	url = {<Go to ISI>://A1997WZ73300003},
	author = {Cullen, W. R. and Herring, F. G. and Nwata, B. U.}
}
@article {3879,
	title = {Muonium spin relaxation in carbon monoxide},
	journal = {Hyperfine Interactions},
	volume = {106},
	number = {1-4},
	year = {1997},
	note = {ISI Document Delivery No.: XB055Times Cited: 7Cited Reference Count: 127th International Conference on Muon Spin Rotation, Relaxation, ResonanceAPR 15-19, 1996NIKKO, JAPANUniv Tokyo, Meson Sci Lab, Inst Phys \& Chem Res, Muon Sci Lab},
	pages = {151-156},
	type = {Proceedings Paper},
	abstract = {The spin relaxation of Mu was measured in mixtures of CO and Ar al pressures up to 270 atm and at various magnetic fields. The relaxation rate increased with magnetic field in the way expected for electron spin-exchange processes, though the effect declined at high pressures. We describe the results in terms of spin relaxation of Mu-formyl radicals, MuCO, which break up to give depolarized Mu at low pressures, but are increasingly stabilized at higher pressures.},
	keywords = {CO REVERSIBLE HCO, EXCHANGE, FIELD-DEPENDENCE, UNIMOLECULAR DISSOCIATION, WIDTHS},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1997XB05500021},
	author = {Arseneau, D. J. and Pan, J. J. and Senba, M. and Shelley, M. and Fleming, Donald G.}
}
@article {3759,
	title = {Extended chain 2,3-pyrazinedicarboxylase complexes of manganese(II) and cadmium(II); Synthesis and structure and magnetic properties},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {12},
	year = {1996},
	note = {ISI Document Delivery No.: WG452Times Cited: 26Cited Reference Count: 16},
	month = {Dec},
	pages = {2413-2423},
	type = {Article},
	abstract = {{Manganese and cadmium complexes of singly and doubly deprotonated 2,3-pyrazinedicarboxylic acid (pyzdcH(2)) have been prepared and studied. Crystal data: [H3O](2x)[Mn(pyzdc)(2)](x), 1, monoclinic, C2/(c) (no. 15)},
	keywords = {2, 3-pyrazinedicarboxylates, ANTIFERROMAGNETISM, CADMIUM, CATIONS, EXCHANGE, extended chains, LIGANDS, manganese, structures, X-RAY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996WG45200003},
	author = {Mao, L. and Rettig, S. J. and Thompson, W. C. and Trotter, J. and Xia, S. H.}
}
@article {3655,
	title = {Geometric factors in the structural and thermodynamic properties of copper(II) complexes with tripodal tetraamines},
	journal = {Inorganic Chemistry},
	volume = {35},
	number = {26},
	year = {1996},
	note = {ISI Document Delivery No.: VZ074Times Cited: 60Cited Reference Count: 23},
	month = {Dec},
	pages = {7798-7803},
	type = {Article},
	abstract = {The tripodal tetramine ligands N(CH2CH2CH2NH2)(3) (trpn) and N[(CH2CH2CH2NH2)(2)(CH2CH2NH2)] (332) react with Cu(NO3)(2) . 3H(2)O in water to give light blue copper(II) complexes. These were characterized by X-ray crystallography to be the square-pyramidal binuclear Cu(II) species [Cu(trpn)(NO3)](2)(NO3)(2) and [Cu(332)(NO3)]2(NO3)(2) . 2H(2)O. Selected crystallographic details are as follows, respectively: formula C18H18Cu2N12O12, C16H18Cu2N12O14; M = 751.74, 759.72 Da; both triclinic; both <P(1)over bar>; a = 8.4346(8), 8.446(4) Angstrom; b = 9.0785(9), 8.744(3) Angstrom; c = 11.9310(12), 12.007(3) Angstrom; alpha = 94.50(1), 102.68(2)degrees; beta = 103.56(1), 94.79(3)degrees; gamma = 117.42(1), 117.69(4)degrees; V = 769.7(5), 748.2(13) Angstrom(3); both Z = 1; R = 4.16, 4.00; R(w) = 11.34, 6.74 for 2887 (I greater than or equal to 2 sigma(I)), 2457 (F-o(2) greater than or equal to 3 sigma(F-o(2))) structure factors and 199, 209 refined parameters. The binuclear complex dications exhibit a square pyramidal coordination geometry around the copper atoms. Three amine functions (one tertiary and two primary) are coordinated to one copper atom and the remaining primary amine arm bridges to the second copper center. Potentiometric and visible spectrophotometric studies show that a protonated square-pyramidal [Cu(HL)(H2O)(2)](3+) cation (L = trpn, 332, 322 (322 = N[(CH2CH2CH2NH2)(CH2CH2NH2)(2)])) predominates in the intermediate pH region, in contrast to the established trigonal-bipyramidal structure of the tren (tren = tris(2-aminoethyl)amine)) complex of Cu(II). Each [Cu(HL)(H2O)(2)](3+) has one protonated uncoordinated ligand arm which explains the formation of the binuclear species at neutral pH.},
	keywords = {EXCHANGE, WATER},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1996VZ07400050},
	author = {DittlerKlingemann, A. M. and Orvig, Chris and Hahn, F. E. and Thaler, F. and Hubbard, C. D. and vanEldik, R. and Schindler, S. and Fabian, I.}
}
@article {3664,
	title = {Spin relaxation of muonium-substituted ethyl radicals (MuCH(2)CH(2)) in the gas phase},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {17},
	year = {1996},
	note = {ISI Document Delivery No.: VP288Times Cited: 20Cited Reference Count: 84},
	month = {Nov},
	pages = {7517-7535},
	type = {Article},
	abstract = {The spin relaxation of the muonium-substituted ethyl radical (MuCH(2)CH(2)) and its deuterated analog (MuCD(2)CD(2)) has been studied in the gas phase in both transverse and longitudinal magnetic fields spanning the range similar to 0.5-35 kG, over a pressure range from similar to 1-16 atm at ambient temperature. The Mu(13)CH(2)(13)CH(2) radical has also been investigated, at 2.7 atm. For comparison, some data is also reported for the MuCH(2)C(CH3)(2) (Mu-t-butyl) radical at a pressure of 2.6 atm. This experiment establishes the importance of the mu SR technique in studying spin relaxation phenomena of polyatomic radicals in the gas phase, where equivalent ESR data is sparse or nonexistent. Both T-1 (longitudinal) and T-2 (transverse) mu SR relaxation rates are reported and interpreted with a phenomenological model. Relaxation results from fluctuating terms in the spin Hamiltonian, inducing transitions between the eigenstates assumed from an isotropic hyperfine interaction. Low-field relaxation is primarily due to the electron, via both the nuclear hyperfine (S . A . I) and the spin rotation interactions (S . J), communicated to the muon via the isotropic muon-electron hyperfine interaction. At the highest fields, direct spin flips of the muon become important, due to fluctuations in the anisotropic part of the muon-electron hyperfine interaction. In the intermediate held region a muon-electron {\textquoteright}{\textquoteright}flip-flop{\textquoteright}{\textquoteright} relaxation mechanism dominates, due partly to the anisotropic hyperfine interaction and partly to modulation of the isotropic muon-electron hyperfine coupling. In the case of the T-2 rates, electron relaxation mechanisms dominate over a much wider field range than for the T-1 rates, and inhomogeneous line broadening also contributes. The fluctuations that induce both the T-1 and T-2 relaxation rates are described by a single correlation time, tau(c), inversely proportional to the pressure. An effective spin-reorientation cross section is deduced from this pressure dependence, sigma(J) similar to 100+/-20 Angstrom(2), for all topically substituted ethyl radicals. This is similar to the geometrical cross section, but about a factor of 4 larger than values of sigma(J) found for similar-sized diamagnetic molecules by gas phase NMR, primarily reflecting the longer range of the electron-induced intermolecular potential. (C) 1996 American Institute of Physics.},
	keywords = {ADDITION-REACTIONS, DYNAMICS, EXCHANGE, HYPERFINE COUPLING-CONSTANTS, INTERNAL-ROTATION, LATTICE RELAXATION, LEVEL-CROSSING, MAGNETIC-RESONANCE, MUONATED RADICALS, ORGANIC FREE-RADICALS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VP28800027},
	author = {Fleming, Donald G. and Pan, J. J. and Senba, M. and Arseneau, D. J. and Kiefl, R. F. and Shelley, M. Y. and Cox, S. F. J. and Percival, P. W. and Brodovitch, J. C.}
}
@article {3274,
	title = {DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RL767Times Cited: 78Cited Reference Count: 39},
	month = {Aug},
	pages = {1842-1845},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set, found to be an excellent method of calculating core-electron binding energies (CEBEs), was further applied to many more molecules, some of which contain atoms from the third period. Estimation of relativistic corrections has also been refined. The average absolute deviation of over 50 calculated CEBEs from experiment is 0.30 eV before inclusion of approximate relativistic corrections (C-rel), and 0.23 eV after adding C-rel. Those molecules with observed CEBEs served to confirm our procedure, whereas the other cases provided our prediction of CEBEs. (C) 1995 American Institute of Physics.},
	keywords = {APPROXIMATION, BASIS-SETS, DIPOLE-MOMENTS, EXCHANGE, GASEOUS ATOMS, HARTREE-FOCK, HYPERPOLARIZABILITIES, LOCAL-DENSITY, MOLECULES, POLARIZABILITIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RL76700013},
	author = {Chong, D. P.}
}
@article {3266,
	title = {POTENTIOMETRIC, CALORIMETRIC, AND SOLUTION NMR-STUDIES OF A TRIDENTATE LIGAND WHICH HAS A MARKED PREFERENCE FOR FORMATION OF BIS(LIGAND) VERSUS MONO(LIGAND) LANTHANIDE COMPLEXES AND WHICH EXHIBITS HIGH SELECTIVITY FOR HEAVIER LANTHANIDES},
	journal = {Journal of the American Chemical Society},
	volume = {117},
	number = {45},
	year = {1995},
	note = {ISI Document Delivery No.: TE739Times Cited: 69Cited Reference Count: 59},
	month = {Nov},
	pages = {11230-11238},
	type = {Article},
	abstract = {A new water-soluble N4O3 tripodal amine phenol ligand, tris(((2-hydroxy-5-sulfobenzyl)amino)ethyl)amine (H(3)TRNS) has been synthesized, and its complexation properties with six lanthanide(III) ions (Ln, Nd, Gd, Ho, Yb, Lu) have been probed. In water, the ligand coordinates in a tridentate fashion through the three phenolate oxygen atoms to give mono- and bis(ligand) complexes. The bis complexes are proposed to be 7-coordinate containing one bound water as evinced by O-17 NMR experiments on the Dy3+ complex. while the mono complexes are proposed to have a coordination number of eight or nine. The stepwise formation constants for the 1:1 and 2:1 (L:M) complexes have been measured at 25 degrees C (mu = 0.16 M NaCl) for Nd3+ (log K-1 = 6.41, log K-2 6.34), Gd3+ (log K-1 = 6.67, log K-2 = 7.69), Ho3+ (log K-1 = 7.67, log K-2 = 8.75), and Yb3+ (log K-1 = 8.53, log K-2 = 9.73). The formation constants show an increasing affinity and an unprecedented selectivity for the heavier lanthanides (beta(2(yb)) - beta(2(Nd)) = 10(5.5)). Furthermore, the stepwise stability constant for the 2:1 complex is increasingly greater than that for the 1:1 complexes of Gd3+, Ho3+, and Yb3+, while K-1 and K-2 for the 1:1 and 2:1 complexes of Nd3+ are approximately the same. Solution calorimetry shows that the selectivity for the heavier lanthanides is an enthalpic effect (Delta H-beta 2 = -45.11 (Yb) and -13.71 kJ . mol(-1) (Nd)), while the anomalous behavior in formation constants (K-2 > K-1) is predominantly entropic (Delta S-2 > Delta S-1) and is rationalized in terms of salvation of the complexes, Lanthanum(III) forms only the 1:1 complex (log K = 5.65) which precipitates from solution.},
	keywords = {AGENTS, AMINE PHENOL LIGANDS, AQUEOUS, BIOLOGICAL-SYSTEMS, CHEMISTRY, EXCHANGE, HEPTADENTATE LIGANDS, METAL-IONS, NUCLEAR MAGNETIC-RESONANCE, probes, SHIFT-REAGENTS, WATER},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1995TE73900021},
	author = {Caravan, P. and Hedlund, T. and Liu, S. and Sjoberg, S. and Orvig, Chris}
}
@article {3469,
	title = {PYRIDAZINE COMPLEXES OF COPPER(II) NITRATE - SYNTHESIS AND STRUCTURAL AND MAGNETIC STUDIES},
	journal = {Inorganic Chemistry},
	volume = {34},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: QP839Times Cited: 33Cited Reference Count: 44},
	month = {Mar},
	pages = {1718-1725},
	type = {Article},
	abstract = {{The pyridazine (pdz) complexes [Cu(pdz)(3)(NO3)(3)]Cu-2, 1, [Cu(pdz)(3)(NO3)(2)], 2, [Cu(pdz)(4)(NO3)(2)] 3, and [Cu(pdz)(4)(NO3)][NO3], 4, have been prepared and characterized by spectroscopic methods, magnetic susceptibility measurements and, for 1 and 4, by single crystal X-ray diffraction. 1 crystallizes in the monoclinic space group P2(1)/n, with a = 8.938(1) Angstrom},
	keywords = {CRYSTAL-STRUCTURE, EXCHANGE, LIGANDS, Pyrazine, SERIES},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1995QP83900018},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {3469,
	title = {PYRIDAZINE COMPLEXES OF COPPER(II) NITRATE - SYNTHESIS AND STRUCTURAL AND MAGNETIC STUDIES},
	journal = {Inorganic Chemistry},
	volume = {34},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: QP839Times Cited: 33Cited Reference Count: 44},
	month = {Mar},
	pages = {1718-1725},
	type = {Article},
	abstract = {{The pyridazine (pdz) complexes [Cu(pdz)(3)(NO3)(3)]Cu-2, 1, [Cu(pdz)(3)(NO3)(2)], 2, [Cu(pdz)(4)(NO3)(2)] 3, and [Cu(pdz)(4)(NO3)][NO3], 4, have been prepared and characterized by spectroscopic methods, magnetic susceptibility measurements and, for 1 and 4, by single crystal X-ray diffraction. 1 crystallizes in the monoclinic space group P2(1)/n, with a = 8.938(1) Angstrom},
	keywords = {CRYSTAL-STRUCTURE, EXCHANGE, LIGANDS, Pyrazine, SERIES},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1995QP83900018},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {3321,
	title = {ROUTES TO DICATIONIC RUTHENIUM(II) NITRILE COMPLEXES CONTAINING CHELATING DIPHOSPHINE LIGANDS - X-RAY ANALYSES OF RU(DPPB)(MECN)(4)(2+)2PF(6)- (DPPB=PH(2)P(CH2)(4)PPH(2)) AND TRANS-RUCL2(MECN)(4)},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {73},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: RT503Times Cited: 13Cited Reference Count: 27},
	month = {Jul},
	pages = {1084-1091},
	type = {Article},
	abstract = {{Routes to the Ru(PP)(RCN)(4)(2+)2PF(6)(-) complexes (PP = Ph(2)P(CH2)(4)PPh(2), dppb; R = Me, Ph) from the Ru(II) precursors Ru2Cl4(PP)(2) and RuCl2(PP)(PPh(3)) have been established. The X-ray crystal structure of the dppb-MeCN derivative (3) is described, and the steric effect of the diphosphine ligand is examined by comparison with the crystal structure of trans-RuCl2(MeCN)(4) (5), which is also presented. Crystals of 3 are triclinic},
	keywords = {ACETONITRILE, CRYSTAL, DIPHOSPHINE LIGANDS, EXCHANGE, HYDROGENATION, KINETICS, NITRILES, ruthenium},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1995RT50300023},
	author = {Fogg, D. E. and Rettig, S. J. and James, Brian R.}
}
@article {3138,
	title = {SPIN RELAXATION OF MUONATED RADICALS IN THE GAS-PHASE},
	journal = {Hyperfine Interactions},
	volume = {87},
	number = {1-4},
	year = {1994},
	note = {ISI Document Delivery No.: PA118Times Cited: 19Cited Reference Count: 236th International Conference on Muon Spin Rotation/Relaxation/ResonanceMAY 31-JUN 11, 1993MAUI, HI},
	pages = {865-870},
	type = {Proceedings Paper},
	abstract = {We report on recent results obtained for longitudinal field (T1) spin relaxation of the muonium-substituted ({\textquoteright}{\textquoteright}muonated{\textquoteright}{\textquoteright}) free radicals MuCO, MuC2F4, MuC2H3F, and MuC4H8 (t-butyl), comparing with results reported earlier for MuC2H4 (and MuC2D4). Some comparison with transverse field (T2) data is also given. These data are fit to a phenomenological model based on NMR theory of spin relaxation in gases. The parameters of these fits are presented and discussed.},
	keywords = {CONSTANTS, EXCHANGE, muonium},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1994PA11800006},
	author = {Pan, J. J. and Fleming, Donald G. and Senba, M. and Arseneau, D. J. and Snooks, R. and Baer, S. and Shelley, M. and Percival, P. W. and Brodovitch, J. C. and Addisonjones, B. and Wlodek, S. and Cox, S. F. J.}
}
@article {2888,
	title = {COMPLEX POLYMERIC CATIONS OF COPPER(I) WITH GRAPHITE-RELATED AND DIAMOND-RELATED LATTICES - CRYSTAL-STRUCTURES OF POLY-TRIS(MU-2,5-DIMETHYLPYRAZINE)DICOPPER(I) HEXAFLUOROPHOSPHATE AND POLY-BIS(MU-2,5-DIMETHYLPYRAZINE)COPPER(I) HEXAFLUOROPHOSPHATE},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: KZ801Times Cited: 94Cited Reference Count: 47},
	month = {Apr},
	pages = {1607-1611},
	type = {Article},
	abstract = {{Yellow crystals of composition [Cu2(2,5-me2pyz)3][PF6]2, 1, and orange-red ones of composition [Cu(2,5-me2-pyz)2] [PF6], 2, were obtained from the reaction Of Cu(ClO4)2-6H2O, KPF6, and 2,5-dimethylpyrazine in ethanol. Single-crystal X-ray diffraction studies on both are reported. Crystals of 1 are monoclinic},
	keywords = {cobalt(II), EXCHANGE, LIGANDS, MAGNETIC-PROPERTIES, MOLECULAR-STRUCTURE, NITROGEN-HETEROCYCLES, PERCHLORATE, Pyrazine, SPECTRUM, TRIFLUOROMETHANESULFONATE},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993KZ80100015},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {2888,
	title = {COMPLEX POLYMERIC CATIONS OF COPPER(I) WITH GRAPHITE-RELATED AND DIAMOND-RELATED LATTICES - CRYSTAL-STRUCTURES OF POLY-TRIS(MU-2,5-DIMETHYLPYRAZINE)DICOPPER(I) HEXAFLUOROPHOSPHATE AND POLY-BIS(MU-2,5-DIMETHYLPYRAZINE)COPPER(I) HEXAFLUOROPHOSPHATE},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: KZ801Times Cited: 94Cited Reference Count: 47},
	month = {Apr},
	pages = {1607-1611},
	type = {Article},
	abstract = {{Yellow crystals of composition [Cu2(2,5-me2pyz)3][PF6]2, 1, and orange-red ones of composition [Cu(2,5-me2-pyz)2] [PF6], 2, were obtained from the reaction Of Cu(ClO4)2-6H2O, KPF6, and 2,5-dimethylpyrazine in ethanol. Single-crystal X-ray diffraction studies on both are reported. Crystals of 1 are monoclinic},
	keywords = {cobalt(II), EXCHANGE, LIGANDS, MAGNETIC-PROPERTIES, MOLECULAR-STRUCTURE, NITROGEN-HETEROCYCLES, PERCHLORATE, Pyrazine, SPECTRUM, TRIFLUOROMETHANESULFONATE},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993KZ80100015},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {2887,
	title = {SYNTHESIS AND STRUCTURAL AND MAGNETIC STUDIES OF DIAZINE-BRIDGED COMPLEXES OF COPPER(II) CYANATE - CRYSTAL-STRUCTURE OF POLY[BIS(CYANATO-N)BIS(MU-METHYLPYRAZINE)COPPER(II)]},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {20},
	year = {1993},
	note = {ISI Document Delivery No.: LZ815Times Cited: 48Cited Reference Count: 44},
	month = {Sep},
	pages = {4384-4390},
	type = {Article},
	abstract = {{Copper(II) cyanate complexes of composition CuLn(NCO)2, Where n is 1 for L = pyrazine (pyz), methylpyrazine (mepyz), and pyridazine (pdz) and n is 2 for L = mepyz and pyridine (py), have been prepared and characterized by vibrational, electronic, and electron spin resonance spectroscopy, differential scanning calorimetry, and magnetic susceptibility studies to cryogenic temperatures. A single-crystal X-ray diffraction study on Cu(mepyz)2(NCO)2 (C12H12CuN6O2), the first compound containing methylpyrazine to be characterized in this way, revealed a two-dimensional square lattice polymeric structure. Its crystals are monoclinic, P2(1)/c, with a = 10.480(2) angstrom},
	keywords = {EXCHANGE, IONS, polymer, Pyrazine, PYRIDINE, SPECTRA, SUPEREXCHANGE},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993LZ81500037},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {2887,
	title = {SYNTHESIS AND STRUCTURAL AND MAGNETIC STUDIES OF DIAZINE-BRIDGED COMPLEXES OF COPPER(II) CYANATE - CRYSTAL-STRUCTURE OF POLY[BIS(CYANATO-N)BIS(MU-METHYLPYRAZINE)COPPER(II)]},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {20},
	year = {1993},
	note = {ISI Document Delivery No.: LZ815Times Cited: 48Cited Reference Count: 44},
	month = {Sep},
	pages = {4384-4390},
	type = {Article},
	abstract = {{Copper(II) cyanate complexes of composition CuLn(NCO)2, Where n is 1 for L = pyrazine (pyz), methylpyrazine (mepyz), and pyridazine (pdz) and n is 2 for L = mepyz and pyridine (py), have been prepared and characterized by vibrational, electronic, and electron spin resonance spectroscopy, differential scanning calorimetry, and magnetic susceptibility studies to cryogenic temperatures. A single-crystal X-ray diffraction study on Cu(mepyz)2(NCO)2 (C12H12CuN6O2), the first compound containing methylpyrazine to be characterized in this way, revealed a two-dimensional square lattice polymeric structure. Its crystals are monoclinic, P2(1)/c, with a = 10.480(2) angstrom},
	keywords = {EXCHANGE, IONS, polymer, Pyrazine, PYRIDINE, SPECTRA, SUPEREXCHANGE},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993LZ81500037},
	author = {Otieno, T. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {7253,
	title = {MOLECULAR DIHYDROGEN AND HYDRIDO DERIVATIVES OF RUTHENIUM(II) COMPLEXES CONTAINING CHELATING FERROCENYL-BASED TERTIARY PHOSPHINE AMINE LIGANDS AND OR MONODENTATE TERTIARY PHOSPHINE-LIGANDS},
	journal = {Inorganic Chemistry},
	volume = {31},
	number = {26},
	year = {1992},
	note = {ISI Document Delivery No.: KE754Times Cited: 34Cited Reference Count: 60},
	month = {Dec},
	pages = {5509-5520},
	type = {Article},
	abstract = {{Reactions of complexes of the type RuCl2(PPh3)(P-N) with H2 are reported, where P-N represents the chelating ferrocene-based ligands (eta-C5H5)Fe(etaC5H3(CHMeNMe2)PR2-1,2) with R = i-Pr (the isoPFA ligand) or Ph (the PPFA ligand). Depending on the solvent(s) used, and absence or presence of added base, RuCl2(PPh3)(isoPFA) (2b) generates the dinuclear eta2-H2 complexes L2(eta2-H2)Ru(eta-Cl)2(eta-H)Ru(H)(PPh3)2 where L2 = isoPFA (complex 3) or L2 = (PPh3)2 (complex 4). n-Butanol solutions of RuCl2(PPh3)(PPFA) (2a) under H-2 also yield 4, as well as Ru(H)Cl2(PPh3)(PPFA.H)(BuOH), a zwitterionic species containing a protonated amine moiety stabilized by coordinated n-BuOH, which is a likely intermediate in heterolytic cleavage of the H-2: the complex RuH(Cl)-PPh3)(isoPFA) (5), together with a hydrido carbonyl species, is isolated from methanol solutions of 2b. Complexes 2b, 3, 4, and 5 are characterized by X-ray crystallography; the mononuclear complexes 2b and 5 are orthorhombic with space groups F2dd and P2(2)2(1)2(1), respectively. For 2b},
	keywords = {BOND, CARBONYL, D6 COMPLEXES, ETA-2-DIHYDROGEN, EXCHANGE, H-H, HYDROGEN COMPLEXES, palladium, REACTIVITY, TRANSITION-METALS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1992KE75400029},
	author = {Hampton, Crsm and Butler, I. R. and Cullen, W. R. and James, Brian R. and Charland, J. P. and Simpson, J.}
}
@article {7006,
	title = {SYNTHESIS, STRUCTURE, AND MAGNETIC-PROPERTIES OF DIPHENYLPHOSPHINATES OF COBALT(II) AND MANGANESE(II) - THE CRYSTAL AND MOLECULAR-STRUCTURES OF THE GAMMA-FORMS OF POLY-BIS(MU-DIPHENYLPHOSPHINATO)COBALT(II) AND MANGANESE(II)},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {69},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: FA876Times Cited: 16Cited Reference Count: 20},
	month = {Feb},
	pages = {277-285},
	type = {Article},
	abstract = {{The synthesis of the beta and gamma forms of M(Ph2PO2)2 where M = Co and Mn are described and the compounds are characterized by infrared spectroscopy, differential scanning calorimetry, X-ray powder diffraction, and low-temperature (2-80 K) magnetic susceptibility studies. Single crystal X-ray diffraction studies are reported on the gamma forms. Crystals of the gamma forms of poly-bis(mu-diphenylphosphinato)cobalt(II) and poly-bis(mu-diphenylphosphinato)manganese(II) are isomorphous, crystallizing with 4 formula units per unit-cell in the monoclinic space group P2(1)/c. Lattice constants are a = 8.080(2), 8.161(1)},
	keywords = {crystal structure, DIPHENYLPHOSPHINATES OF COBALT(II) AND, EXCHANGE, MAGNETIC PROPERTIES, manganese(II)},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1991FA87600016},
	author = {Du, J. L. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
@article {7006,
	title = {SYNTHESIS, STRUCTURE, AND MAGNETIC-PROPERTIES OF DIPHENYLPHOSPHINATES OF COBALT(II) AND MANGANESE(II) - THE CRYSTAL AND MOLECULAR-STRUCTURES OF THE GAMMA-FORMS OF POLY-BIS(MU-DIPHENYLPHOSPHINATO)COBALT(II) AND MANGANESE(II)},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {69},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: FA876Times Cited: 16Cited Reference Count: 20},
	month = {Feb},
	pages = {277-285},
	type = {Article},
	abstract = {{The synthesis of the beta and gamma forms of M(Ph2PO2)2 where M = Co and Mn are described and the compounds are characterized by infrared spectroscopy, differential scanning calorimetry, X-ray powder diffraction, and low-temperature (2-80 K) magnetic susceptibility studies. Single crystal X-ray diffraction studies are reported on the gamma forms. Crystals of the gamma forms of poly-bis(mu-diphenylphosphinato)cobalt(II) and poly-bis(mu-diphenylphosphinato)manganese(II) are isomorphous, crystallizing with 4 formula units per unit-cell in the monoclinic space group P2(1)/c. Lattice constants are a = 8.080(2), 8.161(1)},
	keywords = {crystal structure, DIPHENYLPHOSPHINATES OF COBALT(II) AND, EXCHANGE, MAGNETIC PROPERTIES, manganese(II)},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1991FA87600016},
	author = {Du, J. L. and Rettig, S. J. and Thompson, R. C. and Trotter, J.}
}
