A molecular mechanics model of ligand effects. 2. Binding of phosphines to pentacarbonylchromium
A molecular mechanics model of ligand effects. 2. Binding of phosphines to pentacarbonylchromium
复制标题
配体效应的分子力学模型。
DOI：
10.1021/ic00028a030
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发表时间：
1992
影响因子：
4.6
通讯作者：
T. L. Brown
中科院分区：
文献类型：
--
作者：
Kevin Lee;T. L. Brown
方法计算使用biofilm进行，biofilm是由Molecular Simulations，Inc.开发和销售的一套全面的分子建模工具，位于加利福尼亚州的桑尼维尔。所采用的力场模型是MMP 2。[2]计算中能量项的分量在以前的论文中有详细的描述。1表I列出了添加或修改的参数，这些参数与标准MMP 2集或前一篇论文中的参数不同。与亚磷酸盐所采用的一组主要不同之处在于，与亚磷酸盐所假定的2.30 A相比，2.35 A的Cr-P平衡键更长。描述了用于定位最小能量结构的方法。1
MethodsComputations were carried out using biograf, a comprehensive package of molecular modeling tools developed and marketed by Molecular Simulations, Inc., of Sunnyvale, CA. The force field model employed is MMP2. 2 The components of the energy terms in the calculations are described in detail in a previous paper. 1 Table I lists added or modified parameters, wherethese differ from the standard MMP2 set or those listedin the previous paper. The major difference from the set employed with thephosphites consists in a longer equilibrium Cr-P bond of 2.35 A, as compared with 2.30 A assumed for the phosphites. The methods employed for locating minimum-energystructures have been described. 1