Condensation of the highest occupied molecular orbital within the electron localization function domains

Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is most probable to find an electron pair and that the square of the HOMO is a go...

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Published inJournal of Chemical Sciences Vol. 117; no. 5; pp. 419 - 424
Main Authors Chamorro, E., Duque, M., Cárdenas, C., Santos, J., Tiznado, W., Fuentealba, P.
Format Journal Article
LanguageEnglish
Published Dordrecht Springer Nature B.V 01.09.2005
Subjects
Electrons
Localization
Molecular orbitals
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ISSN0253-4134
0974-3626
0973-7103
DOI10.1007/BF02708345

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Summary:Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is most probable to find an electron pair and that the square of the HOMO is a good measure of the reactivity of a molecule, it is proposed that the integration of the square of the HOMO over the volumes defined by the ELF should be a local index for predicting the most nucleophilic site of a molecule. We present here some computational results on simple systems in order to get some insights about this possibility.
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ISSN:0253-4134
0974-3626
0973-7103
DOI:10.1007/BF02708345