期刊
SYNTHETIC METALS
卷 135, 期 1-3, 页码 411-412出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/S0379-6779(02)00507-6
关键词
ab initio quantum chemical method and calculations; coordination polymer; electrical conductivity; magnetic susceptibility
The ab initio molecular orbital calculations were carried out to clarify the electronic states of copper coordination polymers: (HOC2H4)(2)dtoaCu and H(2)dtoaCu. The intradimer Cu-Cu distance of H(2)dtoaCu has been predicted to be longer than that of (HOC2H4)(2)dtoaCu. Lowest unoccupied and highest occupied molecular orbitals, which are composed of copper 3d(x2-y2) and ligand p(sigma) orbitals, are considered to contribute to electrical conduction and superexchange interaction between Cu(II) ions, respectively.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据