| 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 |
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| 摘要: |
| 关键词: 均双核配合物 密度泛函 自旋布居 分子磁性 |
| 基金项目: |
| Abstract: 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. |
| Keywords: homobinuclear complex DFT spin population molecular magnetism |
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| 苗体方,陈建,李双,陶偌偈.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[J].无机化学学报,2006,22(3):511-514. |
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