Electrostatic and covalent contributions in the coordination bonds of transition metal complexes.
Electrostatic and covalent contributions in the coordination bonds of transition metal complexes.
复制标题
过渡金属络合物配位键中的静电和共价贡献。
DOI：
10.1021/jp710217p
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
Huai Sun
中科院分区：
文献类型：
--
作者：
Z. Xiong;Yang Liu;Huai Sun
利用量子力学密度泛函理论和乙二醛二亚胺与第一排过渡金属2+阳离子的模型络合物，研究了过渡金属有机配位键的静电和共价贡献，建立了过渡金属有机配位体的分子力力场模型。VDD和Hirshfeld电荷与配体和阳离子之间的电子转移程度密切相关。假设静电贡献可以用原子的部分电荷来表示，对于所计算的体系，配位键中的共价贡献估计在54-92%的范围内。用一个简单的力场对部分电荷表象进行了验证。
To develop a molecular mechanics force field for modeling complexes of transition metals and organic ligands, the electrostatic and covalent contributions in the coordination bonds were investigated using quantum mechanical density functional theory and model complexes of glyoxal diimine and the 2+ cations of the first row transition metals. The VDD and Hirshfeld charges are found to be closely correlated with the extent of the electron transfer between the ligands and the cations. Assuming the electrostatic contribution can be represented by the atomic partial charges, the covalent contributions in the coordination bonds are estimated to be in a range of 54-92% for the systems calculated. A simple force field was parametrized to validate the partial charge representation.