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用密度泛函理论(DFT)B3LYP方法,对8-羟基喹啉锰配合物进行理论研究,探讨配合物的结构,分子轨道成份和能级、电荷分布、自然键轨道等。Mn与8-羟基喹啉中的N原子和O原子形成不对称六配位的稳定配合物,其中Mn与N的平均配位键长为0.207 2 nm,Mn与O的平均配位键长为0.188 7 nm。金属Mn对前线轨道的贡献很大,在HOMO轨道中占29.39%,在LUMO轨道中占58.62%。
Abstract：The structure and electronic properties of 8-hydroxyquinolinato manganese(Ⅲ) complex(MnQ3,Q=8-hydroxyquinolinato) have been studied theoretically by using density functional theory(DFT).The structure was optimized and the calculation results showed that the Manganese ion was coordinated with one nitrogen atom and one oxygen atom of 8-hydroxyquinolinato ligand.The average bond length of Mn—N is 0.207?2 nm and that of Mn—O is 0.188?7 nm,which were consistent with crystallographic data.In addition,the molecular structure and electronic structural characteristics of the complex have been analyzed.The contributions of Mn(Ⅲ) to the frontier molecular orbits are sigaificant: is 29.39% to HOMO and is 58.62% to LUMO.
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基本信息:
DOI：10.16441/j.cnki.hdxb.2007.05.021
中图分类号:O641.4
引用信息:
[1]夏树伟,赵燕燕,范玉华,等.8-羟基喹啉锰配合物结构和电子性质的密度泛函研究[J].中国海洋大学学报(自然科学版),2007,No.157(05):807-810.DOI:10.16441/j.cnki.hdxb.2007.05.021.
基金信息:
国家自然科学基金项目(20677053)资助
2007-09-15
2007-09-15