双核V配合物中金属-金属键的INDO定域化方法研究

A Study on Metal-Metal Bonding in Dimer V Ligands with INDO SCF and E-R Localization Methods

本文利用INDO和E-R定域化方法,对V_2(μ-η~2-S_2)_2(8CCH_3)_4和[V_2O_2Cl_6)^(2-)双核配合物进行了量子化学计算研究,讨论了它们的电子结构和化学键性质,并讨论了利用Mulliken键序判别金属原子间成键的可靠性.进而基于过渡金属原子主要是以d亚层轨道参与成键,建议用金属原子d亚层的键序讨论化学键强度的新方法.

The electronic structure and chemical bonding properties of dimer ligands V_2(μ-η~2-S_2)_2 (S_2CCH_3)_4 and [V_2O_2Cl_6]^(2-) were calculated by means of INDO SOF and E-R localization methods. Then, the reliability using Mulliken bond orders to determine the bonding and bonding strength properties between metal—metal atoms was researched with. And a new method to determine chemical bonding and bonding strength properties with the populations of d subshell orbitals on the basis of that chemical bonding properties of transition metal atoms depend mainly on the properties of d subshell orbitals and compositions.