Premium
Why Bond Critical Points Are Not “Bond” Critical Points
Author(s) -
Shahbazian Shant
Publication year - 2018
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.201705163
Subject(s) - terminology , confusion , bond , chemical bond , theoretical physics , equivalence (formal languages) , interpretation (philosophy) , chemical physics , chemistry , computer science , physics , mathematics , quantum mechanics , philosophy , pure mathematics , psychology , business , linguistics , finance , psychoanalysis , programming language
Equating (3,−1) critical points (CPs), derived from the topological analysis of the electron densities, to chemical bonds has triggered a lot of confusion in recent years. Part of this confusion stems from calling these CPs “bond” CPs (BCPs). While the origin of this terminology is traceable to the late seventies and beginning of eighties, when it sounded reasonable, new computational studies conducted on molecular electron densities cast serious doubt on the supposed universal equivalence between the chemical bonds and (3,−1) CPs. Herein, recent computational studies are briefly reviewed to demonstrate why (3,−1) CPs are not indicators of chemical bonds. It is discussed why this confusing terminology needs to be changed and reemphasized that (3,−1) CPs should be called “line” critical points (LCPs). The proposed terminology detaches the topological properties of molecular electron densities from any a priori chemical interpretation. Such detachment, if adopted by other authors, will hopefully prevent further misinterpretation of the data emerging from the quantum theory of atoms in molecules (QTAIM).