Theoretical Study of Geometrical Structures and Properties of Several Replaced Mercapto Molecules
LIU Huai-cheng1,CHENG Jian-bo1*,LI Wen-zuo1,ZHAO Bing2
1. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China 2. The State Key Laboratory of Supramolecular Structure and Materials of Jilin University, Changchun 130012, China
Abstract：The geometrical structures of several Raman probe molecules were optimized using density functional theory (DFT) of the hybrid density functional B3LYP method and 6-311++G** basis set. Their energy gap, nucleus independent chemical shift(NICS), polarizability and vibration spectrum were studied. The theoretical results showed that: 4-MPY, MBA and PATP had planar structures, the angle of BDT between S-H and benzene ring plane was 20.2°, and the 4-MBT was 39.6° ; they all have a strong aroma and a large value of polarization. The order of the average of molecular hyperpolarizability tensor was BDT>4-MBT>4-MBA>4-MPY>PATP, and the trends of polarizability anisotropy invariant were 4-MBA>4-MBT>BDT>PATP>4-MPY.
刘怀成1，程建波1*，李文佐1，赵 冰2 . 几种取代苯硫酚分子结构与振动光谱的理论研究[J]. 光谱学与光谱分析, 2010, 30(02): 368-371.
LIU Huai-cheng1,CHENG Jian-bo1*,LI Wen-zuo1,ZHAO Bing2 . Theoretical Study of Geometrical Structures and Properties of Several Replaced Mercapto Molecules . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2010, 30(02): 368-371.
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