An efficient fluctuating charge model for transition metal complexes
An efficient fluctuating charge model for transition metal complexes
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DOI：
10.1002/jcc.23297
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发表时间：
2013-07-05
影响因子：
3
通讯作者：
Sanyal, Avik
中科院分区：
文献类型：
--
作者：
Comba, Peter;Martin, Bodo;Sanyal, Avik
基于Hirshfeld配分方案、NIST原子光谱数据库的光谱能量数据和电负性均衡方法，建立了过渡金属配合物的波动电荷模型，并使用Momec力场中定义的原子类型对有机配体及其高、低自旋FeII和FeIII、低自旋CoIII和CuII配合物进行了参数化。在包含多种过渡金属配合物的大型训练集的基础上，建立并独立验证了一个通用参数集，该参数集可以有效地计算过渡金属配合物中与几何相关的电荷分布。(c) 2013 Wiley Periodicals, Inc.；
A fluctuating charge model for transition metal complexes, based on the Hirshfeld partitioning scheme, spectroscopic energy data from the NIST Atomic Spectroscopy Database and the electronegativity equalization approach, has been developed and parameterized for organic ligands and their high- and low-spin FeII and FeIII, low-spin CoIII and CuII complexes, using atom types defined in the Momec force field. Based on large training sets comprising a variety of transition metal complexes, a general parameter set has been developed and independently validated which allows the efficient computation of geometry-dependent charge distributions in the field of transition metal coordination compounds. (c) 2013 Wiley Periodicals, Inc.