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Updated: Jun 13, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
[Theoretical study of geometrical structures and properties of several replaced mercapto molecules]
Huai-Cheng Liu1, Jian-Bo Cheng, Wen-Zuo Li
1Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China. ant830526@yahoo.cn
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.
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