N,N′-双(3-羧基水杨醛叉缩胺乙基)草酰胺均双核铜(Ⅱ)的密度泛函研究  

DFT Study on Homobinuclear Cu(II) Complex of N,N′-Bis(3-Carboxyl Salicyl Aminal Ethylene)Oxalamide

作　　者：苗体方[1] 陈建[1] 李双[1] 陶偌偈[2] 

机构地区：[1]淮北煤炭师范学院化学系,淮北235000 [2]河南大学化学化工学院,开封475001

出　　处：《无机化学学报》2006年第3期511-514,共4页Chinese Journal of Inorganic Chemistry

基　　金：安徽省高校优秀青年教师科研资助项目(No.2004jq181)。

摘　　要：A homobinuclear Cu(II) complex has been carried out with density functional theory(DFT) calculations at ROB3LYP/LanL2DZ level . The stabilities of the complex, the energies of the molecular orbitals, the atomic net charges, the regularities of spin populations of electrons and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.A homobinuclear Cu（Ⅱ） complex has been carried out with density functional theory（DFT） calculations molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.

关 键 词：均双核配合物 密度泛函 自旋布居 分子磁性 

分 类 号：O641.121[理学—物理化学] O641.121[理学—化学]