@article {538,
	title = {Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 528TMTimes Cited: 17Cited Reference Count: 49},
	month = {Mar},
	pages = {1236-1244},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCAgX (X = F, Cl, Br) in the frequency range 5-22 GHz, Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet of argon. These are the first experimental observations of OCAgF and OCAgBr, and the first high resolution spectroscopic study of OCAgCl. All three molecules are linear, Accurately determined rotational constants have been used to evaluate the various internuclear distances, which are found to be consistent with trends established for OCAuX and OCCuX species. The C-O distances are short, and the M-C distances are significantly longer than those in other molecules containing a metal-carbonyl bond, Precise values of centrifugal distortion constants and halogen nuclear quadrupole coupling constants have also been determined. The coupling constants are compared with the results of previous studies of OCCuX and OCAuX and are used to infer trends in the electron distributions of the molecules. Ab initio calculations have been performed and employed to predict the geometries, vibrational frequencies, and Mulliken valence orbital populations of the various species.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, LASER-ABLATION},
	isbn = {0020-1669},
	url = {<Go to ISI>://000174259300031},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@article {5217,
	title = {Microwave spectra, geometries, and hyperfine constants of OCCuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 14Cited Reference Count: 45},
	month = {Nov},
	pages = {6158-6166},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCCuX (X = F, Cl, Br) in the frequency range 5-21 GHz. Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet. These are the first experimental observations of OCCuF and OCCuBr and the first high-resolution spectroscopic study of gas-phase OCCuCl. All three molecules were found to be linear. Rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation coupling constants have been precisely determined. The rotational constants have been used to evaluate the various bond lengths, and the results are in good agreement with the trend established for OCAuX species. The C-O distance is found to be comparatively short and close to that of free CO. The M-C distance is longer than that predicted by ab initio calculations, and the Cu-X distances are very similar to those observed in the corresponding metal halides. Vibrational wavenumbers have been estimated from the distortion constants and are compared with the results of various ab initio studies. Changes in the Cu, Cl, and Br nuclear quadrupole coupling constants indicate that substantial charge rearrangement takes place on coordination with CO, consistent with the formation of strong Cu-C bonds. Mulliken orbital population analyses have been performed and provide evidence of pi -back-donation from Cu in all of the species studied. The evaluated nuclear spin-rotation coupling constants have been used to estimate the Cu-63 nuclear shielding constants, sigma, and their spans (Omega) in (OCCuF)-Cu-63, (OCCuCl)-Cu-63-Cl-35, and (OCCuBr)-Cu-63-Br-79.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, ROTATIONAL, SPECTRUM},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400012},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@article {5063,
	title = {Pure rotational spectra, structures, and hyperfine constants of OC-AuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 20Cited Reference Count: 54},
	month = {Nov},
	pages = {6123-6131},
	type = {Article},
	abstract = {Rotational spectra of OC-AuX (X = F, Cl, Br) have been measured in the frequency range 5-21 GHz, using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating. Au metal with a Nd:YAG laser and allowing the vapor to react with CO plus a halide precursor contained in the Ar backing gas of the jets. For OC-AuCl and OC-AuBr these are I the first high-resolution spectroscopic measurements; for OC-AuF these are the first observations of any kind. Ail three molecules are linear. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been precisely evaluated. The geometries determined for all three molecules show CO bond lengths close to that of free CO, plus relatively long Au-C bonds. These results are corroborated by ab initio calculations, which have also produced Mulliken populations showing significant sigma -donation from CO to Au, plus some pi -back-donation from An to CO. There are major changes in the Au, Cl, and Br nuclear quadrupole coupling constants when CO bonds to AuX, consistent with the formation of strong Au-C bonds. The structural properties of OC-AuF are somewhat different from those of OC-AuCl and OC-AuBr.},
	keywords = {AUCL, CARBONYL, COMPLEXES, CU(CO)CL, FIELD, GAUSSIAN-BASIS SETS, GOLD, MICROWAVE-SPECTRA, MOLECULAR CALCULATIONS, SPECTROSCOPY},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400007},
	author = {Evans, C. J. and Reynard, L. M. and Gerry, M. C. L.}
}
