@article {610,
	title = {Influence of F content on the composition of Al-rich synthetic phlogopite: Part II. Probing the structural arrangement of aluminum in tetrahedral and octahedral layers by Al-27 MQMAS and H-1/F-19-Al-27 HETCOR and REDOR experiments},
	journal = {American Mineralogist},
	volume = {88},
	number = {7},
	year = {2003},
	note = {ISI Document Delivery No.: 699FDTimes Cited: 10Cited Reference Count: 28},
	month = {Jul},
	pages = {1046-1054},
	type = {Article},
	abstract = {The influence of F substitution on the local structure of Al in the tetrahedral and octahedral sheets of synthetic Al-rich phlogopite samples with nominal gel compositions of K(Mg3-xAlx)[Al1+xSi3-xO10] (OH)(y)(F)(2-y) between 0.0 less than or equal to x less than or equal to 0.8 and 0.5 less than or equal to y less than or equal to 1.8, was studied by Al-27 MAS, MQMAS, {H-1/F-19} {\textendash}> Al-27 2D CPMAS (HETCOR) and {H-1/F-19} Al-27 REDOR solid-state NMR and by IR spectroscopy. Changes in intensity of the absorption bands in the OH-stretching region of the IR spectra clearly indicate the incorporation of octahedral Al. Signals from the different phases can be separated in the Al-27 MQMAS NMR spectra by generation of an isotropic dimension in F1. The Al-27 quadrupolar parameters of the four phases were estimated from Al-27 MAS NMR spectra obtained at 104.26 and 208.42 MHz. The quadrupolar coupling constant and isotropic chemical shift increases with increasing Al content for the Al-IV site in phlogopite. The Al-VI site shows a clear increase of the asymmetry parameter and C-Q with increasing F content. The estimated Al-27 signal areas show the lowest amount of impurity phases at high OH contents and a stabilization of Al-VI sites by hydroxyl groups. The {H-1} {\textendash}> Al-27 2D CPMAS (HETCOR) NMR experiment at short contact times provides information about site neighborhoods of tetrahedral Al sites and Mg3OH as well as Mg2AlOH sites, whereas magnetization is only transferred to the octahedral At sites from hydroxyl groups in Mg2AlOH sites. The {F-19} {\textendash}> Al-27 2D CPMAS (HETCOR) NMR spectrum is dominated by Al-IV sites coupled to the Mg3F complex in phlogopite. Resonances from Mg2AlF complexes are not observed. Finally, the {H-1/F-19} Al-27 REDOR experiments support the results of the 2D CPMAS (HETCOR) experiments.},
	keywords = {ANGLE-SPINNING NMR, DOUBLE-RESONANCE, F-19 MAS-NMR, FLUORINE, HIGH-FIELD, NMR, QUADRUPOLAR NUCLEI, SI-29, SOLID-STATE NMR, SPECTRA, SUBSTITUTION},
	isbn = {0003-004X},
	url = {<Go to ISI>://000184045300013},
	author = {Fechtelkord, M. and Behrens, H. and Holtz, F. and Bretherton, J. L. and Fyfe, C. A. and Groat, L. A. and Raudsepp, M.}
}
@article {725,
	title = {The pure rotational spectra of the lanthanum monohalides, LaF, LaCl, LaBr, LaI},
	journal = {Journal of Molecular Spectroscopy},
	volume = {218},
	number = {2},
	year = {2003},
	note = {ISI Document Delivery No.: 673YVTimes Cited: 13Cited Reference Count: 51},
	month = {Apr},
	pages = {169-179},
	type = {Article},
	abstract = {Pure rotational spectra have been measured for all the major isotopomers of the lanthanum monohalides, LaF, LaCl, LaBr, and LaI, in their ground and (except for (LaBr)-Br-81) excited vibrational states. The spectra were observed with a cavity pulsed jet Fourier transform microwave spectrometer in the frequency range 5-24 GHz. The molecules were prepared by laser ablation of La metal and allowing the resulting plasma to react with SF6, Cl-2, Br-2, or CH3I precursor in an Ar carrier gas of the pulsed jet. For LaBr this is the first reported spectrum of any kind. Rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation constants have been determined for all the molecules. Accurate equilibrium (r(e)) internuclear distances have given an indication of where the Born-Oppenheimer approximation is beginning to fail. From the centrifugal distortion constants and vibration-rotation (alpha(e)) constants good estimates of the harmonic vibration frequencies and bond dissociation energies have been obtained. The halogen nuclear quadrupole coupling constants indicate the molecules to be highly ionic. (C) 2003 Elsevier Science (USA). All rights reserved.},
	keywords = {CONSTANTS, DOUBLE-RESONANCE, ELECTRONIC-STRUCTURE, HYPERFINE-STRUCTURE, laser spectroscopy, MOLECULAR-BEAM, MONOIODIDE, NUCLEAR-QUADRUPOLE MOMENT, RF, STATES, TRANSFORM MICROWAVE SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://000182609600003},
	author = {Rubinoff, D. S. and Evans, C. J. and Gerry, M. C. L.}
}
@article {511,
	title = {Rotational analysis of the (A)over-tilde(2)A(1)-(X)over-tilde(2)A(1) band system of yttrium dicarbide,YC2},
	journal = {Journal of Molecular Spectroscopy},
	volume = {215},
	number = {1},
	year = {2002},
	note = {ISI Document Delivery No.: 601LETimes Cited: 5Cited Reference Count: 40},
	month = {Sep},
	pages = {10-28},
	type = {Article},
	abstract = {{The 000-000 and 3(0)(1) bands of the 775-nm electronic transition of YC2 (A(2)A(1) <{\textendash}X-2 A(1)) have been studied at high resolution, using the laser-induced fluorescence from a supersonic jet expansion. Three types of experiment have been carried out. First, the complete rotational and hyperfine structures of the two bands were recorded. To Measure the small asymmetry splittings in the K = 2 levels of the X(2)A(1), state, portions of the b-type 3(0)(1) and were then recorded in the presence of a weak static electric field. Finally, a number of pure rotational transitions between the K = 0 levels of the ground state were recorded by pump/probe microwave optical double resonance. A few small rotational perturbations occur in the upper electronic state but omitting the perturbed lines, the combined data sets could be modeled using an effective Hamiltonian operator appropriate for the rotation, electron spin, and hyperfine structure of a rigid asymmetric top molecule, The molecule is confirmed as being "T-shaped." where the Y atom is bonded to the side of a C-2 group: the rotational Constants determined are for the A(2)A(1), 3(1) level},
	keywords = {ACTIVATION, C-H BOND, DOUBLE-RESONANCE, ELECTRONIC-STRUCTURE, HYPERFINE-STRUCTURE, MICROWAVE, MONOSULFIDE, SPECTROSCOPY, SPIN-ROTATION, TRANSITION-METAL ATOMS, YC2},
	isbn = {0022-2852},
	url = {<Go to ISI>://000178446800002},
	author = {Steimle, T. C. and Bousquet, R. R. and Namiki, K. C. and Merer, A. J.}
}
@article {3281,
	title = {DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS},
	journal = {Chemical Physics Letters},
	volume = {234},
	number = {4-6},
	year = {1995},
	note = {ISI Document Delivery No.: QK799Times Cited: 29Cited Reference Count: 31},
	month = {Mar},
	pages = {405-412},
	type = {Article},
	abstract = {Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke{\textquoteright}s new three-parameter exchange functional leads to improved agreement with experiment.},
	keywords = {ACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1995QK79900022},
	author = {Cohen, M. J. and Chong, D. P.}
}
