@article {1121,
	title = {Theoretical studies of alkyl radicals in the NaY and HY zeolites},
	journal = {J. Phys. Chem. A},
	volume = {109},
	number = {32},
	year = {2005},
	note = {ISI Document Delivery No.: 954TRTimes Cited: 8Cited Reference Count: 68},
	month = {Aug},
	pages = {7242-7250},
	type = {Article},
	abstract = {<p>Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via mu SR experiments. The ration hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.</p>},
	keywords = {CYCLOHEXADIENYL RADICALS, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON-SPIN-RESONANCE, ethyl, GAS-PHASE, HYPERFINE COUPLING-CONSTANTS, INTERNAL-ROTATION, INTRAMOLECULAR MOTION, METHYL, REORIENTATIONAL DYNAMICS},
	isbn = {1089-5639},
	url = {<Go to ISI>://000231178300029},
	author = {K. Ghandi* and Zahariev, F. E. and Wang, Y. A.}
}
@article {517,
	title = {Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {608},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 536ABTimes Cited: 1Cited Reference Count: 44},
	month = {May},
	pages = {175-182},
	type = {Article},
	abstract = {In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N{\textquoteright}-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000174677600008},
	author = {Takaoka, K. and Otsuka, T. and Naka, K. and Niwa, A. and Suzuki, T. and Bureau, C. and Maeda, S. and Hyodo, K. and Endo, K. and Chong, D. P.}
}
@article {5062,
	title = {Pure rotational spectrum and structure of platinum monocarbonyl, PtCO},
	journal = {Journal of Physical Chemistry A},
	volume = {105},
	number = {42},
	year = {2001},
	note = {ISI Document Delivery No.: 486EGTimes Cited: 20Cited Reference Count: 43},
	month = {Oct},
	pages = {9659-9663},
	type = {Article},
	abstract = {The pure rotational spectrum of platinum monocarbonyl, PtCO, has been measured between 6500 and 20000 MHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Pt in the presence of CO contained in the Ar backing gas of the jet. Spectra of nine isotopic species have been measured and have been used to determine the molecular geometry. The centrifugal distortion constants agree well with those calculated from a literature force field. The Pt-195 nuclear spin-rotation constant has been used to estimate the Pt-195 shielding and its span.},
	keywords = {ATOMS, CO, CONSTANTS, DENSITY-FUNCTIONAL CALCULATIONS, INFRARED-SPECTRA, M(CO)(X), METAL-CARBONYL MOLECULES, MICROWAVE-SPECTRA, PD, SOLID NEON},
	isbn = {1089-5639},
	url = {<Go to ISI>://000171805000006},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
