REVISED VIBRATIONAL ANALYSIS FOR METHANETHIOL
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Date
1982
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Vibrational data for C-deuterated methanethiols are now $available^{1}$ to supplement those previously reported for $CH_{3}SH$ and $CH_{3}SD.^{2}$ In addition $^{13}CH_{3}SH (90% $^{13}C)$ has been prepared, and its vapor-phase infrared spectrum obtained. On the basis of this information, a new normal coordinate analysis of methanethiol was undertaken. The calculations used a modified valence force field in which eight diagonal (the torsional mode was neglected) and four interaction constants were simultaneously refined. This 12 parameter force field reproduced 50 observed frequencies with is average error of less than $9 cm^{-1}$ (< 0.8%). One consequence of these calculations is the revision of certain published assignments for several bands involving the $CD_{3}$ and CSH deformations of the C-deuterated species.
Description
$^{1}$J. Travert, O. Saur, A. Janin,and J. C. Lavalley, J. Mol. Struct., 1976, 33, 265; O. Saur, J. Travert, J.-C. Lavalley, and M. Chabanel, C.R. Acad. Sci. Paris, 1980, c, 291, 227. $^{2}$I.W. May and E.L. Pace, Spectrochim. Acta, 1968, 24A, 1605.