Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
复制标题
电子配对和化学键。
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
R. Ponec
中科院分区：
文献类型：
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作者：
R. Ponec
费米空穴是一种新的分子结构分析和可视化手段。基于这些数量，它是可能的，以获得清晰和高度直观的洞察到分子片段（官能团）的结构，即使在分子中具有复杂的键合模式，如多中心键合，超价等，除了允许检测和定位的多中心键合，新的方法也带来了一些新的有趣的可能性，定量评价分子的相似性。
The Fermi holes are presented as a new means of analysis and visualisation of molecular structure. Based on these quantities it is possible to get clear and highly visual insight into the structure of molecular fragments (functional groups) even in molecules with complex bonding patterns like multicenter bonding, hypervalence, etc. In addition to allowing the detection and localization of multicenter bonding, the new approach also brings some new interesting possibilities for the quantitative evaluation of molecular similarity.