期刊
CHEMPHYSCHEM
卷 21, 期 7, 页码 579-588出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201900968
关键词
Electrostatic potentials; polarization; noncovalent interactions; sigma-hole interactions; pi-hole interactions
The energetics of sigma- and pi-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 sigma- or pi-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.
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