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Electrostatics and Polarization in σ- and π-Hole Noncovalent Interactions: An Overview.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-01-16 , DOI: 10.1002/cphc.201900968
Peter Politzer 1 , Jane S Murray 1
Affiliation  

The energetics of σ‐ and π‐hole interactions can be described very well in terms of electrostatics and polarization, consistent with their Coulombic natures. When both of these components are taken into account, very good correlations with quantum‐chemically computed interaction energies are obtained. If polarization is only minor, as when the interactions are quite weak, then electrostatics can suffice, as represented by the most positive electrostatic potential associated with the σ‐ or π‐hole. For stronger interactions, the combination of electrostatics plus polarization is very effective even for interaction energies considerably greater in magnitude than what is normally considered noncovalent bonding. Several procedures for treating polarization are summarized, including the use of point charges and the direct inclusion of electric fields.

中文翻译:

σ和π孔非共价相互作用中的静电和极化:概述。

可以通过静电和极化来很好地描述σ和π相互作用的高能态,这与它们的库仑性质一致。当同时考虑这两个成分时,可以得到与量子化学计算的相互作用能之间的很好的相关性。如果极化仅是很小的,例如当相互作用非常弱时,则静电就足够了,如与σ或π孔相关的最大正静电势所代表。对于更强的相互作用,静电和极化的结合非常有效,即使对于相互作用能量,其幅度要比通常认为的非共价键大得多。总结了几种处理极化的方法,包括使用点电荷和直接包含电场。
更新日期:2020-01-16
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