[Theoretical study of geometrical structures and properties of several replaced mercapto molecules].
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.
Liu
Huai-Cheng
HC
Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China. ant830526@yahoo.cn
Cheng
Jian-Bo
JB
Li
Wen-Zuo
WZ
Zhao
Bing
B