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Molecular electrostatic potentials and noncovalent interactions
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2017-07-18 , DOI: 10.1002/wcms.1326 Jane S. Murray 1 , Peter Politzer 1
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2017-07-18 , DOI: 10.1002/wcms.1326 Jane S. Murray 1 , Peter Politzer 1
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σ‐Holes and π‐holes are two types of regions of lower electronic density that are frequently found in molecules. There are often positive electrostatic potentials associated with them, through which the molecule can interact attractively with negative sites to form noncovalent bonds. The Hellmann–Feynman theorem shows that these interactions are Coulombic, where this must be understood to include polarization as well as electrostatics. Computed molecular electrostatic potentials have played major roles in elucidating the natures of σ‐hole and π‐hole bonding, but two key issues must be kept in mind: (1) the electrostatic potential at any point r reflects not only the electronic density at r but also contributions from all of the nuclei and electrons in the molecule; thus, the potential in a region does not necessarily correlate with the electronic density in that region. (2) When a molecule begins to interact with another molecule, ion, and so on, its electronic density and hence its electrostatic potential are immediately influenced to some extent by the electric field of the other entity. This induced polarization may significantly affect the molecule's interactive behavior. Both of these issues are discussed. WIREs Comput Mol Sci 2017, 7:e1326. doi: 10.1002/wcms.1326
中文翻译：
分子静电势和非共价相互作用
σ-孔和π-孔是分子中常见的两种电子密度较低的区域。通常存在与之相关的正静电势，分子可以通过这些静电势与负位进行有吸引力的相互作用以形成非共价键。Hellmann-Feynman定理表明，这些相互作用是库仑的，必须将其理解为包括极化和静电。计算出来的分子静电势在阐明σ空穴和π空穴键的性质方面起着重要作用，但必须牢记两个关键问题：（1）在任意点r的静电势不仅反映了r处的电子密度而且还有分子中所有核和电子的贡献；因此，区域中的电势不一定与该区域中的电子密度相关。（2）当一个分子开始与另一个分子，离子等相互作用时，另一个实体的电场立即在一定程度上影响其电子密度，进而影响其静电势。这种诱导的极化可能会显着影响分子的相互作用行为。讨论了这两个问题。WIRES Comput Mol Sci 2017，7：e1326。doi：10.1002 / wcms.1326
更新日期：2017-07-18
中文翻译：
分子静电势和非共价相互作用
σ-孔和π-孔是分子中常见的两种电子密度较低的区域。通常存在与之相关的正静电势，分子可以通过这些静电势与负位进行有吸引力的相互作用以形成非共价键。Hellmann-Feynman定理表明，这些相互作用是库仑的，必须将其理解为包括极化和静电。计算出来的分子静电势在阐明σ空穴和π空穴键的性质方面起着重要作用，但必须牢记两个关键问题：（1）在任意点r的静电势不仅反映了r处的电子密度而且还有分子中所有核和电子的贡献；因此，区域中的电势不一定与该区域中的电子密度相关。（2）当一个分子开始与另一个分子，离子等相互作用时，另一个实体的电场立即在一定程度上影响其电子密度，进而影响其静电势。这种诱导的极化可能会显着影响分子的相互作用行为。讨论了这两个问题。WIRES Comput Mol Sci 2017，7：e1326。doi：10.1002 / wcms.1326
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