ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In order to obtain a qualitative understanding of the torsional dynamics of the singlet ground state of thioacetone, ab initio calculations were performed with a 4-31G basis set + “d” orbitals on the sulfur atom. A two-dimensional potential energy function versus the rotational angles of the methyl groups was obtained. Using this potential, the Schrödinger equation for the double internal rotation was solved, for (CH3)2CS and (CD3)2CS, by expanding the torsional solutions on the basis of the symmetry eigenvectors of the G36 group. Frequency intervals of 148.72/122.24 cm-1 for the lowest A1 symmetry levels, was found, for (CH3)2CS/(CD3)2CS, in good agreement with the experimental values 153.2/114.7 cm-1. A discussion of the potential energy expansion terms suggests that the maxima of the potential are well described by the present calculations.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382481
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