title: Density functional theory calculations of structure, FT-IR and Raman spectra of S-phenyl thioacetate.
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.
authors: Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, Xinxiang 453007, China. xpxuan@henannu.edu.cn
authors: Xiaopeng
authors: X
authors: Xuan
authors: Yingling
authors: Y
authors: Wang
authors: Na
authors: N
authors: Wang
mesh_terms: D006016:Glycolates / Q000737:chemistry*; D008954:Models, Biological; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry
chemical_list: D006016:Glycolates; D013438:Sulfhydryl Compounds; C005446:thiophenoxyacetic acid; C005732:thioacetic acid