Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10564651 | Vibrational Spectroscopy | 2011 | 8 Pages |
Abstract
Infrared and Raman spectra (3500-60Â cmâ1) of gas and/or liquid and solid 1-chloro-1-silacyclopentane (c-C4H8SiClH) have been recorded and the vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twisted form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers are saddle points with nearly the same energies but much lower in energy than the planar conformer. Density functional theory calculations by the B3LYP method predicts slightly lower energies for the two envelope forms and considerably lower for the planar form. By utilizing the MP2(full)/6-31G(d) calculations the force constants, frequencies, infrared intensities, band contours, Raman activities, and depolarization values have been obtained to support the vibrational assignment. Estimated r0 structural parameters have been obtained from adjusted MP2(full)/6-311Â +Â G(d, p) calculations. These experimental and theoretical results are compared to the corresponding quantities of some other five-membered rings.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
James R. Durig, Savitha S. Panikar, Keith A. Glenn, Ya Ying Zheng, Gamil A. Guirgis,