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
DOI: 10.12677/JOCR.2017.52013, PDF, HTML, XML, 下载: 1,705  浏览: 4,084  国家自然科学基金支持
作者: 张连生, 万 玮, 王萃娟, 熊霄阳, 李泽贤, 陈志斌：西南交通大学生命科学与工程学院，四川 成都；赵 鑫：西南交通大学机械工程学院，四川 成都
关键词: 2；2’-二硫二吡啶；配位化合物；密度泛函理论；B3LYP；NBO计算；Dpds； Coordination Compounds； Functional Theory； B3LYP； NBO Calculations
摘要: 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。
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 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.
文章引用：张连生, 万玮, 王萃娟, 熊霄阳, 赵鑫, 李泽贤, 陈志斌. 2-巯基吡啶配合物的合成及量子化学计算[J]. 有机化学研究, 2017, 5(2): 100-103. https://doi.org/10.12677/JOCR.2017.52013

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