The Synthesis and Quantum Chemistry Calculation Based on 2-Thiol Pyridine Ligand

Abstract

A six-core cluster compound Cu6(C5H4NS)6, was prepared by layered a N, N-Dimethylformamide solution of Cu(CH3COO)2·H2O on a dichloromethane solution of Dpds. The quantum chemistry calculation of the complex was carried out by using the B3LYP calculation method of density functional theory (DFT) and the NBO calculation method; at the same time, the research of frontier orbital is carried out. The results showed that the six-core copper (II) cluster complex contains six crystallographically unique Cu (II) ions and six 2-mercapto pyridine anions. It is found that the theoretical values are in agreement with the experimental ones, and the error is within the allowable range. And the completion of theoretical calculations proved the reliability of the experimental data.