Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions
Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions
复制标题
将分子力学扩展到高配位金属配合物。
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
B. Hay
中科院分区：
文献类型：
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作者：
B. Hay
用分子力学方法计算了58个8-12配位的水和硝基稀土(III)配合物的各种几何构型。用配位原子间的非键相互作用取代了L-M-L的弯曲相互作用，并使用简谐的M-L伸缩势，得到了非常合理的几何结果。提出了一种计算配位化合物结构的方法，该方法允许使用MM2程序进行计算，而不需要任何软件修改。参考文献52，图9，表7。
Molecular mechanics methods have been used to calculate the diverse geometries found in 58 known structures of 8- to 12-coordinate aqua- and nitratolanthanide(III) complexes. A simple model based on the replacement of L-M-L bending interactions with nonbonded interactions between the ligand donor atoms and the use of harmonic M-L stretching potentials is shown to yield very reasonable geometric results. A method of structure specification for coordination compounds is presented that allows these calculations to be carried out by using the MM2 program without requiring any software modification. 52 refs., 9 figs., 7 tabs.