CONFORMATIONAL DEPENDENCE OF ATOMIC MULTIPOLE MOMENTS
CONFORMATIONAL DEPENDENCE OF ATOMIC MULTIPOLE MOMENTS
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DOI：
10.1016/0009-2614(95)00389-l
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发表时间：
1995-06-02
影响因子：
2.8
通讯作者：
STONE, AJ
中科院分区：
文献类型：
--
作者：
KOCH, U;POPELIER, PLA;STONE, AJ
研究了三种模型化合物的构象变化对分子电荷分布的影响。我们发现，局部扭转效应，如直接连接到感兴趣的原子的债券的旋转，原子的电荷分布有重要的影响。如果用短傅立叶级数来描述多极矩的扭转依赖性，则柔性分子静电势的描述可以得到显著改善。
The influence of conformational changes on the molecular charge distribution is investigated for three model compounds. We show that local torsional effects, such as rotations about bonds directly connected to the atom of interest, have an important influence on the atomic charge distribution. The description of the electrostatic potential of flexible molecules can be significantly improved if the torsional dependence of the multipole moments is described by a short Fourier series.