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

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• 作者：Xiaopeng  ; Xuan^a ;   ; ^b ;   ; ^{xpxuan@henannu.edu.cn} ;   ; ^{xuanxiaopeng@126.com} ; Yingling  ; Wang^b ;   ; ^c ; Na  ; Wang^b
• 关键词：S-phenyl thioacetate ; Infrared spectra ; Raman spectra ; Density functional theory
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2011
• 出版时间：15 October 2011
• 年：2011
• 卷：81
• 期：1
• 页码：236-241
• 全文大小：309 K

文摘

The infrared (4000?00 cm^?) and Raman spectra (3700?00 cm^?) 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^? 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.