Charge‐Density Analysis at the Turn of the Century
Charge‐Density Analysis at the Turn of the Century
复制标题
世纪之交的电荷密度分析
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
P. Coppens
中科院分区：
文献类型：
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作者：
P. Coppens
x射线衍射现在越来越常用来测量固体中的电荷密度。简要描述了过去几十年来该方法的发展。概述了现代电荷密度分析的过程，并描述了在这种分析中使用的非球面原子的特征。除了表示详细的电荷分布外，结果还可用于推导分子的静电力矩和过渡金属原子的d轨道居群。当比较相关分子时，实验密度的拓扑分析产生了相当可重复的结果，但与Hartree-Fock理论的差异仍然存在，特别是对于更多的极性键。对于过渡金属配合物，揭示金属-配体相互作用性质的模式变得明显。基于实验密度的分子间相互作用分析正在迅速发展。
X-ray diffraction is now used in an increasingly routine fashion for the measurement of charge densities in solids. The development of the method over the past decades is described briefly. The course of a modern charge-density analysis is outlined and the features of the aspherical atoms used in such an analysis are described. In addition to representing the detailed charge distribution, the results can be used to derive electrostatic moments of molecules and d-orbital populations of transition-metal atoms. Topological analysis of the experimental density yields quite reproducible results when related molecules are compared, but differences with Hartree-Fock theory remain, in particular for more polar bonds. For transition-metal complexes, patterns revealing the nature of the metal-ligand interaction are becoming apparent. The analysis of intermolecular interactions from the experimental density is developing rapidly.