| 光谱学与光谱分析 |
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| 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 |
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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.
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Received: 2009-06-10
Accepted: 2009-09-20
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Corresponding Authors:
CHENG Jian-bo
E-mail: jbcheng@ytu.edu.cn
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