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On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds
Author(s) -
Pendás Angel Martin,
CasalsSainz Jose Luis,
Francisco Evelio
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201804160
Subject(s) - covalent bond , chemical bond , electrostatics , confusion , chemical physics , merge (version control) , chemistry , chemical space , computational chemistry , non covalent interactions , quantum chemical , polymer science , nanotechnology , theoretical physics , hydrogen bond , materials science , molecule , physics , computer science , organic chemistry , psychology , biochemistry , psychoanalysis , information retrieval , drug discovery
The increasing availability of real‐space interaction energies between quantum atoms or fragments that provide a chemically intuitive decomposition of intrinsic bond energies into electrostatic and covalent terms [see, for instance, Chem. Eur. J . 2018 , 24 , 9101] provides evidence for differences between the physicist's concept of interaction and the chemist's concept of a bond. Herein, it is argued that, for the former, all types of interactions are treated equally, whereas, for the latter, only the covalent short‐range interactions have actually been used to build intuition about chemical graphs and chemical bonds. This has led to the bonding role of long‐range Coulombic terms in molecular chemistry being overlooked. Simultaneously, blind consideration of electrostatic terms in chemical bonding parlance may lead to confusion. The relationship between these concepts is examined herein, and some notes of caution on how to merge them are proposed.