@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 {4935,
	title = {The electronic spectrum of silicon methylidyne (SiCH), a molecule with a silicon-carbon triple bond in the excited state},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {8},
	year = {2000},
	note = {ISI Document Delivery No.: 284RDTimes Cited: 22Cited Reference Count: 56},
	month = {Feb},
	pages = {3662-3670},
	type = {Article},
	abstract = {The (A) over tilde (2)Sigma(+)-X (2)Pi(i) transition of jet-cooled silicon methylidyne, SiCH, has been recorded by laser-induced fluorescence in the 850-600 nm region. The radical was produced in an electric discharge using tetramethylsilane as the precursor. Fifteen cold bands of SiCH and 16 bands of SiCD have been assigned vibrationally, giving the upper state frequencies as v(2)({\textquoteright})=715/558 cm(-1) and v(3)({\textquoteright})=1168/1127 cm(-1) for SiCH/SiCD. Rotational analysis of the 0(0)(0) and 3(0)(3) bands for each isotopomer has given the following molecular structures: r(0)({\textquoteright})(Si-C)=1.692 52(8), r(0)({\textquoteright})(C-H)=1.0677(4), r(0)({\textquoteright})(Si-C)=1.6118(1), and r(0)({\textquoteright})(C-H)=1.0625(5) Angstrom. The silicon-carbon bond length in the X (2)Pi ground state of SiCH (electron configuration ...sigma(2)pi(3)) is typical for a Si=C double bond; in the (A) over tilde (2)Sigma(+) excited state (...sigma(1)pi(4)) it corresponds to a triple bond. This work provides the first experimental measurement of the length of the carbon-silicon triple bond. (C) 2000 American Institute of Physics. [S0021-9606(00)00508-0].},
	keywords = {DISCHARGE JET SPECTROSCOPY, FREQUENCIES, GAS-PHASE, GEOMETRY, laser spectroscopy, MONOFLUOROSILYLENE, ROTATIONAL ANALYSIS, SIMPLEST UNSATURATED SILYLENE, SYSTEM, TRANSITION, vibrational},
	isbn = {0021-9606},
	url = {<Go to ISI>://000085345300022},
	author = {Smith, T. C. and Li, H. Y. and Clouthier, D. J. and Kingston, C. T. and Merer, A. J.}
}
@article {4613,
	title = {Excess partial molar enthalpy of 1-propanol in 1-propanol-NaCl-H2O at 25 degrees C: The effect of NaCl on molecular organization of H2O},
	journal = {Journal of Physical Chemistry B},
	volume = {103},
	number = {15},
	year = {1999},
	note = {ISI Document Delivery No.: 189YNTimes Cited: 23Cited Reference Count: 26},
	month = {Apr},
	pages = {2981-2983},
	type = {Article},
	abstract = {Excess partial molar enthalpies of l-propanol, H-1p(E), in 1-propanol-NaCl-H2O were measured directly, accurately, and in small increments in mole fraction of 1-propanol, x(1P), at 25 degrees C in the range x(NaCl) < 0.04 x(NaCl) is the mole fraction of NaCl. The enthalpic interaction function, H-1P-1P(E), between l-propanol molecules was then evaluated. H-1P-1P(E) is a convenient, model-free measure for the intermolecular interaction in terms of enthalpy. The behavior of these thermodynamic quantities was compared with that of the binary 1-propanol-H2O. Based on the knowledge accumulated in our laboratory on the binary aqueous l-propanol, the effect of NaCl on H2O became apparent. Our tentative conclusions are that (1) a NaCl molecule "binds" to seven or eight molecules of H2O on dissolving into H2O, and (2) the reminder of bulk H2O away from solute NaCl is not affected and stays almost the same as pure H2O.},
	keywords = {2-BUTOXYETHANOL, AQUEOUS SODIUM-CHLORIDE, CLUSTERS, EQUILIBRIUM, fluctuations, INTERMOLECULAR INTERACTIONS, LYSOZYME, SPECTROSCOPY, vibrational, VOLUMES, WATER},
	isbn = {1089-5647},
	url = {<Go to ISI>://000079934100023},
	author = {Matsuo, H. and To, E. C. H. and Wong, D. C. Y. and Sawamura, S. and Taniguchi, Y. and Koga,Yoshikata}
}
