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Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds
Author(s) -
Fourré Isabelle,
Silvi Bernard,
Chaquin Patrick,
Sevin Alain
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990715)20:9<897::aid-jcc1>3.0.co;2-4
Subject(s) - electron localization function , molecular orbital , imine , chemistry , atomic orbital , electron , ground state , triplet state , ion , computational chemistry , ionization energy , ionization , atomic physics , quantum mechanics , physics , molecule , organic chemistry , catalysis
The modifications of bonding in carbonyl and imine compounds upon excitation, electron attachment, and ionization were studied within the framework of the electron localization function (ELF). The topological analysis of ELF allows a partition of the molecular space into regions having a clear chemical meaning: the basins. The electronic populations of the basins associated with bonding and nonbonding character, as well as the basin spin densities, were calculated at the MP2 level of the quantum mechanical calculation. Good agreement was found with the classical view in terms of mesomeric structures corresponding to the dominant localization of electrons contained in frontier molecular orbitals (MOs). The variations of the basins population were compared to the predictions of MO theory. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 897–910, 1999