Premium
Analytic Models of Domain‐Averaged Fermi Holes: A New Tool for the Study of the Nature of Chemical Bonds
Author(s) -
Ponec Robert,
Cooper David L.,
Savin Andreas
Publication year - 2008
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.200701727
Subject(s) - chemical bond , lone pair , domain (mathematical analysis) , electron , fermi gamma ray space telescope , chemical physics , chemistry , lewis acids and bases , computational chemistry , materials science , physics , molecule , condensed matter physics , quantum mechanics , mathematics , organic chemistry , mathematical analysis , catalysis
Simple analytical models are introduced that significantly enhance the ability to understand and rationalise the nature of bonding interactions depicted by domain‐averaged Fermi hole (DAFH) analysis. The examples presented show that besides shedding new light on the role of electron‐sharing in ordinary two‐centre two‐electron (2c–2e) chemical bonds that are well represented by the classical Lewis model, the proposed approach also provides interesting new insights into the nature of bonding interactions that go beyond the traditional Lewis paradigm. This is, for example, the case of 3c–2e multicentre bonding, but a straightforward extension of the approach also reveals for direct metal–metal bonding the existence of a completely new type of bonding interaction that involves the mutual exchange of electrons between the lone pairs on adjacent metal atoms.