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Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory

✍ Scribed by Xavier Fradera; Miquel Solà

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
92 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Atomic Fukui indices, which are obtained from the electron density, have been previously shown to be useful in predicting which atoms in a molecule are most likely to suffer nucleophilic, electrophilic, or radicalary attacks. Here, we present a second‐order generalization of these indices based on the electron pair density. We show how second‐order atomic Fukui indices can be used to analyze the effects of electron loss or gain in several molecules from an electron pair point of view. Further, these indices also highlight which atoms or pairs of atoms are more likely to suffer nucleophilic, electrophilic, or radical attacks. In conclusion, second‐order indices can complement first‐order ones by affording relevant information on molecular reactivity from an electron pair perspective. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 439–446, 2004

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