title: [Theoretical study of geometrical structures and properties of several replaced mercapto molecules].
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 degrees, and the 4-MBT was 39. 6 degrees; 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.
authors.affiliation: Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China. ant830526@yahoo.cn
authors.forename: Huai-Cheng
authors.initials: HC
authors.lastname: Liu
authors.forename: Jian-Bo
authors.initials: JB
authors.lastname: Cheng
authors.forename: Wen-Zuo
authors.initials: WZ
authors.lastname: Li
authors.forename: Bing
authors.initials: B
authors.lastname: Zhao