三配位[CuCl_3]~-的电子结构、化学键和配位化学性质

用INDO法从正则分子轨道和定域分子轨道讨论了CuCl_3]~-的电子结构和化学键,铜的4p轨道对成键贡献最大,3d轨道不参与成键。根据CuCl_3]~-的HOMO和LUMO的原子轨道成份,讨论了它的配位化学性质。

Electronic Structure,Chemical Bonding,and Coordination Properties of Tri-Coordinated[CuCl_3]-

The electronic structure and chemical bonding of CuCl3]- has been studied by the INDO method. The canonical and localized MO revealed the copper 4p orbitals contributed the most to the chemical bonding while copper 3d orbitals did not participate in the bond formation. According to the atomic orbital components of the HOMO and LUMO in CuCl3]-, it should prefer dimerization. The reason that CuCl3]-can exist as a tricoordinate species is a kind of steric hindrance of bulky partner cation.