Density functional theory calculations of structure, FT-IR and Raman spectra of S-phenyl thioacetate.

Xiaopeng Xuan, Yingling Wang, Na Wang

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 81(1) , 236-41, (2011)

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Abstract

The infrared (4000-400 cm(-1)) and Raman spectra (3700-100 cm(-1)) of liquid S-phenyl thioacetate have been recorded. Molecular geometry, vibrational frequencies and the corresponding assignments were performed by density funtional theory (DFT) using the 6-311++G(d,p) basis set. Two conformers have been identified. One is syn form where the carbonyl group is on the same side of the phenyl ring and the other is the anti form. The energy difference between these two configurations is about 1.63 kcal mol(-1) at B3LYP/6-311++G(d,p) level. By utilizing the more stable syn conformer, a complete assignment of the observed frequencies is given according to the total energy distribution of the vibrational modes. The general agreements between the observed and the calculated frequencies are shown.Copyright © 2011 Elsevier B.V. All rights reserved.