A molecular mechanics model of ligand effects. 3. A new measure of ligand steric effects
A molecular mechanics model of ligand effects. 3. A new measure of ligand steric effects
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配体效应的分子力学模型。
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
T. L. Brown
中科院分区：
文献类型：
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作者：
T. L. Brown
用分子力学方法计算了大量的铬(CO)_5-L络合物的能量最小化结构，其中L是CO、三芳基膦、三烷基膦/芳基膦、发光剂、烷基/芳基/烷氧基膦或8个类似的砷配体之一。用能量最小的结构来计算配体空间效应的一个新度量，即通过计算配体之间的van der Waals排斥力而得到的配体排斥能E
Molecular mechanics methods have been employed to compute energy-minimized structures for a large number of Cr(CO) 5 L complexes, where L is CO, triarylphosphine, mixied trialkyl/arylphosphine, phoshine, alkyl/aryl/alkoxyphosphine, or one of 8 analogous arsenic ligands. The energy-minimized structures are employed to compute a new mesure of ligand steric effect, the ligand repulsive energy E R , obtained by computing the van der Waals repulsive force acting between the ligand