Journal
SYNTHETIC METALS
Volume 135, Issue 1-3, Pages 411-412Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/S0379-6779(02)00507-6
Keywords
ab initio quantum chemical method and calculations; coordination polymer; electrical conductivity; magnetic susceptibility
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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.
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