Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 24, Issue 21, Pages 5401-+Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201705163
Keywords
bond theory; electron density; history of science; quantum theory of atoms in molecules; topological analysis
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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).
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