@article {2677,
	title = {Chemistry of Single-Walled Carbon Nanotubes},
	journal = {J. Comput. Theor. Nanosci.},
	volume = {6},
	number = {6},
	year = {2009},
	note = {ISI Document Delivery No.: 441BUTimes Cited: 0Cited Reference Count: 146Yeung, Charles See Tian, Wei Quart Liu, Lei Vincent Wang, Yan AlexanderSp. Iss. SI},
	month = {Jun},
	pages = {1213-1235},
	type = {Review},
	abstract = {<p>Single-walled carbon nanotubes (SWCNTs) have received significant attention from the scientific community over the past 15 years. Of particular interest is the potential of these macromolecules for use in molecular electronics, chemical sensory technology, nanobiology, and transition metal catalysis, For effective applications, the selective functionalization of the aforementioned all-carbon framework is necessary but has been met with considerable challenges. Herein, we review our approach to the exploration of structural and electronic properties of SWCNTs within density functional theory (DFT). Our investigations include mechanistic studies on chemical reactions of SWCNTs with defect and exploration of transition metal doped variants and their ability to adsorb small gas molecules.</p>},
	keywords = {AB-INITIO, Defect, DOPED CARBON, ELECTRICAL-CONDUCTIVITY, ELECTROCHEMICALLY DEPOSITED FILMS, Electronic Structure, Gas Adsorption, GAUSSIAN-TYPE BASIS, GENERALIZED GRADIENT APPROXIMATION, LASER-ABLATION, MOLECULAR-ORBITAL METHODS, NANORODS, NITRIC-OXIDE, Nitrogen Monoxide, platinum, SIDEWALL FUNCTIONALIZATION, Single-Walled Carbon Nanotubes},
	isbn = {1546-1955},
	url = {<Go to ISI>://000265745100002},
	author = {Yeung, C. S. and Tian, W. Q. and Liu, L. V. and Y. A. Wang*}
}
@article {2437,
	title = {Identification of Nitroxyl-induced Modifications in Human Platelet Proteins Using a Novel Mass Spectrometric Detection Method},
	journal = {Molecular \& Cellular Proteomics},
	volume = {8},
	number = {5},
	year = {2009},
	note = {ISI Document Delivery No.: 446JCTimes Cited: 5Cited Reference Count: 67Hoffman, Michael D. Walsh, Geraldine M. Rogalski, Jason C. Kast, Juergen},
	month = {May},
	pages = {887-903},
	type = {Article},
	abstract = {Nitroxyl (HNO) exhibits many important pharmacological effects, including inhibition of platelet aggregation, and the HNO donor Angeli{\textquoteright}s salt has been proposed as a potential therapeutic agent in the treatment of many diseases including heart failure and alcoholism. Despite this, little is known about the mechanism of action of HNO, and its effects are rarely linked to specific protein targets of HNO or to the actual chemical changes that proteins undergo when in contact with HNO. Here we study the presumed major molecular target of HNO within the body: protein thiols. Cysteine-containing tryptic peptides were reacted with HNO, generating the sulfinamide modification and, to a lesser extent, disulfide linkages with no other long lived intermediates or side products. The sulfinamide modification was subjected to a comprehensive tandem mass spectrometric analysis including MS/MS by CID and electron capture dissociation as well as an MS3 analysis. These studies revealed a characteristic neutral loss of HS(O)NH2 (65 Da) that is liberated from the modified cysteine upon CID and can be monitored by mass spectrometry. Upon storage, partial conversion of the sulfinamide to sulfinic acid was observed, leading to coinciding neutral losses of 65 and 66 Da (HS(O)OH). Validation of the method was conducted using a targeted study of nitroxylated glyceraldehyde-3-phosphate dehydrogenase extracted from Angeli{\textquoteright}s salt-treated human platelets. In these ex vivo experiments, the sample preparation process resulted in complete conversion of sulfinamide to sulfinic acid, making this the sole subject of further ex vivo studies. A global proteomics analysis to discover platelet proteins that carry nitroxyl-induced modifications and a mass spectrometric HNO dose-response analysis of the modified proteins were conducted to gain insight into the specificity and selectivity of this modification. These methods identified 10 proteins that are modified dose dependently in response to HNO, whose functions range from metabolism and cytoskeletal rearrangement to signal transduction, providing for the first time a possible mechanistic link between HNO-induced modification and the physiological effects of HNO donors in platelets. Molecular \& Cellular Proteomics 8: 887-903, 2009.},
	keywords = {ACTIVATION, ALDEHYDE, ALZHEIMERS-DISEASE, BIOLOGICAL-ACTIVITY, DEHYDROGENASE, DETERRENT AGENT CYANAMIDE, INTEGRIN, NITRIC-OXIDE, NITROGEN-OXIDE, NMDA RECEPTOR, S-NITROSYLATION, SUCCINIMIDE FORMATION},
	isbn = {1535-9476},
	url = {<Go to ISI>://000266116900002},
	author = {Hoffman, M. D. and Walsh, G. M. and Rogalski, J. C. and Kast, J.}
}
@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 {1062,
	title = {Distinctive properties of Cp {\textquoteright} M(NO)(alkyl)(2) (M = MO, W) complexes},
	journal = {Organometallics},
	volume = {24},
	number = {17},
	year = {2005},
	note = {ISI Document Delivery No.: 953ZRTimes Cited: 16Cited Reference Count: 40},
	month = {Aug},
	pages = {4088-4098},
	type = {Review},
	abstract = {This account summarizes our work with the title complexes, which are rare examples of electronically and coordinatively unsaturated transition-metal alkyls that can be isolated under ambient conditions. It first outlines the synthetic methods employed for the preparation of these compounds and then presents their distinctive physical properties. It then classifies the characteristic chemical properties of these complexes in terms of the reactivity being either metal or ligand based, and specific examples of particular transformations are illustrated with reference to the most studied systems.},
	keywords = {CARBON BONDS, CP{\textquoteright}M(NO)R2, INTERMOLECULAR ACTIVATION, MIGRATORY INSERTION, MOLYBDENUM, NITRIC-OXIDE, ORGANOMETALLIC NITROSYL CHEMISTRY, {C-H BONDS},
	isbn = {0276-7333},
	url = {<Go to ISI>://000231124400002},
	author = {Blackmore, I. J. and Jin, X. and Legzdins,Peter}
}
@article {393,
	title = {Differing reactivities of (trimpsi)M(CO)(2)(NO) complexes [M = V, Nb, Ta; trimpsi = (BuSi)-Bu-t(CH2PMe2)(3)] with halogens and halogen sources},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {21},
	year = {2002},
	note = {ISI Document Delivery No.: 605KHTimes Cited: 11Cited Reference Count: 55},
	month = {Oct},
	pages = {5388-5396},
	type = {Article},
	abstract = {Treatment of (trimpsi)V(CO)(2)(NO) (trimpsi = (BuSi)-Bu-t(CH2PMe2)(3)) with 1 equiv of PhlCl(2) or C2Cl6 or 2 equiv of AgCl affords (trimpsi)V(NO)Cl-2 (1) in moderate yields. Likewise, (trimpsi)V(NO)Br-2 (2) and (trimpsi)V(NO)\(2) (3) are formed by the reactions of (trimpsi)V(CO)(2)(NO) with Br-2 and l(2), respectively. The complexes (trimpsi)M(NO)l(2)(PMe3) (M = Nb, 4; Ta, 5) can be isolated in moderate to low yields when the (trimpsi)M(CO)(2)(NO) compounds are sequentially treated with 1 equiv of l(2) and excess PMe3. The reaction of (trimpsi)V(CO)(2)(NO) with 2 equiv of CINO forms 1 in low yield, but the reactions of (trimpsi)M(CO)(2)(NO) (M = Nb, Ta) with 1 equiv of CINO generate (trimpsi)M(NO)(2)Cl (M = Nb, 6; Ta, 7). Complexes 6 and 7 are thermally unstable and decompose quickly at room temperature; consequently, they have been characterized solely by IR and P-31{H-1} NMR spectroscopies. All other new complexes have been fully characterized by standard methods, and the solid-state molecular structures of 1.3CH(2)Cl(2), 4.(3/ 4)CH2Cl2, and 5.THF have been established by single-crystal X-ray diffraction analyses. A convenient method of generating (ClNO)-N-15 has also been developed during the course of these investigations.},
	keywords = {CHEMISTRY, CRYSTAL-STRUCTURE, DISPROPORTIONATION REACTIVITY, NIOBIUM, NITRIC-OXIDE, NITROSYL COMPLEXES, NO, tantalum, TROPOCORONAND, VANADIUM},
	isbn = {0020-1669},
	url = {<Go to ISI>://000178676700012},
	author = {Hayton, T. W. and Legzdins,Peter and Patrick, B. O.}
}
@article {392,
	title = {Synthesis, characterization, and solution redox properties of (trimpsi)M(CO)(2)(NO) complexes [M = V, Nb, Ta; trimpsi = (BuSi)-Bu-t(CH2PMe2)(3)]},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {16},
	year = {2002},
	note = {ISI Document Delivery No.: 582RTTimes Cited: 7Cited Reference Count: 85},
	month = {Aug},
	pages = {4114-4126},
	type = {Article},
	abstract = {{Treatment of [Et4N][M(CO)(6)] (M = Nb, Ta) with I-2 in DME at -78 degreesC produces solutions of the bimetallic anions [M-2(mu-l)(3)(CO)(8)](-). Addition of the tripodal phosphine (BuSi)-Bu-t(CH2PMe2)(3) (trimpsi) followed by refluxing affords (trimpsi)M(CO)(3)I [M = Nb (1), Ta (2)], which are isolable in good yields as air-stable, orange-red microcrystalline solids. Reduction of these complexes with 2 equiv of Na/Hg, followed by treatment with Diazald in THF, results in the formation of (trimpsi)M(CO)(2)(NO) [M = Nb (3), Ta (4)] in high isolated yields. The congeneric vanadium complex, (trimpsi)V(CO)(2)(NO) (5), can be prepared by reacting [Et4N][V(CO)(6)] with [NO][BF4] in CH2Cl2 to form V(CO)(5)(NO). These solutions are treated with 1 equiv of trimpsi to obtain (eta(2)-trimpsi)V(CO)(3)(NO). Refluxing orange THF solutions of this material affords 5 in moderate yields. Reaction of (trimpsi)VCl3(THF) (6) with 4 equiv of sodium naphthalenide in THF in the presence of excess CO provides [Et4N][(trimpsi)V(CO)(3)] (7), (trimpsi)V(CO)(3)H, and [(trimpsi)V(mu-Cl)(3)V(trimpsi)][(eta(2)-trimpsi)V(CO)(4)].3THF ([8][9].3THF). All new complexes have been characterized by conventional spectroscopic methods, and the solid-state molecular structures of 2.(1)/2THF, 3-5, and [8][9].3THF have been established by X-ray diffraction analyses. The solution redox properties of 3-5 have also been investigated by cyclic voltammetry. Cyclic voltammograms of 3 and 4 both exhibit an irreversible oxidation feature in CH2Cl2 (E-p},
	keywords = {CHARACTERIZATION, CHEMISTRY, DERIVATIVES, HIGHLY REDUCED ORGANOMETALLICS, ISOCYANIDE COMPLEXES, NITRIC-OXIDE, PHOSPHINE COMPLEXES, RAY CRYSTAL-STRUCTURES, SPECTROSCOPIC, tantalum, VANADIUM(II)},
	isbn = {0020-1669},
	url = {<Go to ISI>://000177365500013},
	author = {Hayton, T. W. and Daff, P. J. and Legzdins,Peter and Rettig, S. J. and Patrick, B. O.}
}
@article {5197,
	title = {O-protonation of a terminal nitrosyl group to form an eta(1)-hydroxylimido ligand},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {33},
	year = {2001},
	note = {ISI Document Delivery No.: 463TWTimes Cited: 9Cited Reference Count: 26},
	month = {Aug},
	pages = {8143-8144},
	type = {Article},
	keywords = {CHEMISTRY, COMPLEXES, CRYSTAL-STRUCTURE, METAL, MOLYBDENUM, NITRIC-OXIDE, REACTIVITY, REDUCTION, TUNGSTEN},
	isbn = {0002-7863},
	url = {<Go to ISI>://000170494200032},
	author = {Sharp, W. B. and Legzdins,Peter and Patrick, B. O.}
}
@article {5226,
	title = {Reaction of human myoglobin and peroxynitrite: Characterizing biomarkers for myoglobin-derived oxidative stress},
	journal = {Biochemical and Biophysical Research Communications},
	volume = {286},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 465TNTimes Cited: 11Cited Reference Count: 32},
	month = {Aug},
	pages = {352-356},
	type = {Article},
	abstract = {Mixtures of human myoglobin (Mb) (or the Y103F variant of human Mb), authentic peroxynitrite (ONOO-, ONOO-:protein 2 mol/mol), and 5,5-dimethyl-1-pyrroline-N-oxide (DMPO) gave radicals adducts at cysteine-110 (DMPO-C110) that are detected directly by electron paramagnetic magnetic spectroscopy (EPR). DMPO-C110 was detected exclusively over a range of DMPO concentrations (DMPO:protein ratios 25-100 mol/mol). Treatment of human Mb (or Y103F Mb) with the ONOO- generator 5-amino-3-(4-morpholinyl)-1,2,3-oxadiazolium (SIN-1) chloride (ONOO-: protein 5 mol/mol) yielded a cross-linked Mb dimer as judged by SDS-PAGE analyses. Addition of DMPO or carbonate effectively eliminated the cross-linked product. Mass analyses of samples containing human Mb (or Y103F Mb), carbonate, and ONOO- indicated that nitration occurs exclusively at Y103. Thus, reaction of human Mb and ONOO- yields specific products that depend on the presence or absence of physiological concentrations of carbonate. These products may serve as biomarkers for the participation of Mb-derived radicals in the oxidative damage associated with myocardial reperfusion injury. (C) 2001 Academic Press.},
	keywords = {ARRHYTHMIAS, free radical, GENERATION, HYDROGEN-PEROXIDE, ischaemia reperfusion injury, MECHANISMS, MYOGLOBIN, NITRATION, NITRIC-OXIDE, nitro-tyrosine, peroxynitrite, protein-thiyl radical, radicals, REPERFUSION INJURY, SITE-DIRECTED MUTAGENESIS, SUPEROXIDE, SYSTEMS},
	isbn = {0006-291X},
	url = {<Go to ISI>://000170606200020},
	author = {Witting, P. K. and Mauk, A. G. and Douglas, D. J. and Stocker, R.}
}
@article {4239,
	title = {The first nitrosyl complexes of niobium and tantalum},
	journal = {Journal of the American Chemical Society},
	volume = {120},
	number = {11},
	year = {1998},
	note = {ISI Document Delivery No.: ZD933Times Cited: 11Cited Reference Count: 37},
	month = {Mar},
	pages = {2688-2689},
	type = {Article},
	keywords = {ATMOSPHERIC-PRESSURE, BIS(PENTAMETHYLCYCLOPENTADIENYL)VANADIUM, CARBONYL DERIVATIVES, CHEMISTRY, CRYSTAL-STRUCTURE, ELECTRON-TRANSFER PROCESSES, LOW-VALENT, MOLECULAR-STRUCTURE, NITRIC-OXIDE, TITANIUM},
	isbn = {0002-7863},
	url = {<Go to ISI>://000072740300038},
	author = {Daff, P. J. and Legzdins,Peter and Rettig, S. J.}
}
@article {3503,
	title = {Momentum Profiles for Open-Shell Molecules: Studies of the HOMO{\textquoteright}s of NO, O<sub>2</sub>, and NO<sub>2</sub> by Electron Momentum Spectroscopy and SCF, Post-Hartree-Fock and DFT Calculations},
	journal = {Chem. Phys.},
	volume = {201},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: TH205Times Cited: 29Cited Reference Count: 74},
	month = {Dec},
	pages = {1-21},
	type = {Article},
	abstract = {<p>Measurements of the outermost valence electron orbital momentum profiles of the open shell molecules NO, O-2 and NO2 have been obtained using electron momentum spectroscopy (EMS). The presently reported experimental momentum profiles of NO and O-2 display much improved statistics compared with previously published EMS results while the data for the HOMO of NO, is the first reported. In the case of NO, the present measurements are considerably different from previous results and these differences appear to be due to the presence of NO2 impurities in the previous work. The EMS measurements provide a stringent test of basis set effects and the quality of ab initio methods in the description of these open shell systems. The experimental momentum profiles have been compared with theoretical spherically averaged momentum profiles from several basis sets calculated at the level of the target Hartree-Fock approximation (THFA) with a range of basis sets using both unrestricted Hartree-Fock (UHF) and restricted open shell Hartree-Fock (ROHF) methods. Various configuration interaction calculations such as multi-reference singles and doubles configuration interaction (MRSD-CI), averaged coupled pair functional (ACPF) and quasi-degenerate variational perturbation theory (QDVPT) calculations of the full ion-neutral overlap amplitude have also been compared to experiment to investigate the effects of electron correlation and relaxation. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation (TKSA) using density functional theory (DFT) with the local density approximation and also with gradient corrected exchange-correlation potentials. In addition to momentum profiles, other electronic properties such as total energies, dipole moments, quadrupole moments and values of the electronic spatial extent have been calculated by the various theoretical methods and compared to experimental values.</p>},
	keywords = {CORRELATED WAVEFUNCTIONS, CORRELATION ENERGIES, density, DIPOLE-MOMENT, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, NITRIC-OXIDE, VALENCE ORBITALS, VARIATIONAL PERTURBATION-THEORY, WAVE-FUNCTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1995TH20500001},
	author = {Rolke, J. and Cann, N. and Zheng, Y. and Hollebone, B. P. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
@article {3420,
	title = {SPONTANEOUS ISOMERIZATION OF SYMMETRICAL M(MU-NO)(2)M LINKAGES TO (ON)M=N=M=O GROUPINGS},
	journal = {Journal of the American Chemical Society},
	volume = {117},
	number = {34},
	year = {1995},
	note = {ISI Document Delivery No.: RR735Times Cited: 13Cited Reference Count: 50},
	month = {Aug},
	pages = {8798-8806},
	type = {Article},
	abstract = {{Treatment of Cp*Mo(NO)R(2) complexes (Cp* = eta(5)-C(5)Me(5); R = CH(2)CMe(3), CH(2)CMe(2)Ph) in C6H6 at 5 degrees C with H-2 results in the formation of [Cp*MoR](2)(mu-NO)(2) products (R = CH(2)CMe(3) (1), CH(2)CMe(2)Ph (2)) which are isolable in 25-30\% yields. Similar treatment of an equimolar mixture of Cp*Mo(NO)(CH(2)SiMe(3))(2) and Cp*W(NO)(CH(2)SiMe(3))(2) with H-2 results in the formation of a heterobimetallic species, [Cp*Mo(CH(2)SiMe(3))](mu-NO)(2)[Cp*W(CH(2)SiMe(3))] (3). Complexes 1, 2, and 3 isomerize in solution at ambient temperatures To form [Cp*Mo-(NO)R](mu-N)[Cp*Mo(O)R] (R = CH(2)CMe(3) (4), CH(2)CMe(2)Ph (5)) and a 60:40 (M(1) = W:M(1) = Mo) mixture of [Cp*M(1)(NO)(CH(2)SiMe(3))](mu-N)[Cp*M(2)(O)(CH(2)SiM(3))] (6), respectively. The solid-state molecular structures of 1 and 6 have been established by single-crystal X-ray crystallographic analyses. Crystals of [Cp*Mo(CH(2)CMe(3))](2)-(mu-NO)(2) (1) are orthorhombic of space group Pbcn: a = 12.570(3) Angstrom},
	keywords = {(ETA-5-C5ME5)RU(NO), BOND, COMPLEXES, GAS-PHASE, LIGANDS, MOLYBDENUM, NITRIC-OXIDE, ORGANOMETALLIC NITROSYL CHEMISTRY, OXIDATIVE ADDITION-REACTIONS, TUNGSTEN},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1995RR73500013},
	author = {Legzdins,Peter and Young, M. A. and Batchelor, R. J. and Einstein, F. W. B.}
}
@article {3101,
	title = {STEPWISE HYDROLYSIS OF A TERMINAL NITROSYL LIGAND},
	journal = {Journal of the American Chemical Society},
	volume = {116},
	number = {26},
	year = {1994},
	note = {ISI Document Delivery No.: QA288Times Cited: 18Cited Reference Count: 19},
	month = {Dec},
	pages = {12105-12106},
	type = {Note},
	keywords = {CHEMISTRY, COMPLEXES, CONVERSION, ELECTROCATALYTIC REDUCTION, MOLYBDENUM, NITRIC-OXIDE, TUNGSTEN, WATER},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1994QA28800082},
	author = {Legzdins,Peter and Rettig, S. J. and Sayers, S. F.}
}
