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.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
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)。