2-巯基吡啶配合物的合成及量子化学计算 The Synthesis and Quantum Chemistry Calculation Based on 2-Thiol Pyridine Ligand

基于配体2,2’-二硫二吡啶(简称Dpds)，采用分层扩散法，合成出六核簇状配位化合物Cu6(C5H4NS)6。采用密度泛函理论(DFT)下的B3LYP计算方法、NBO计算方法对该配合物进行量子化学计算，同时进行了前线轨道的研究。结果表明：每个配合物含六个铜离子、六个2-巯基吡啶阴离子，优化后的理论值与实验值比较吻合，误差在允许的范围内，理论计算的完成证明了实验数据的可靠性。 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 cal-culation 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 al-lowable range. And the completion of theoretical calculations proved the reliability of the experi-mental data.