Reactivity indices for natural bond orbitals: a new methodology

A new reactivity index has been defined; this parameter is focused on a molecule’s natural bond orbitals (NBOs) and derives in a natural way from Fukui functions. NBOs have the advantage of being very localized, allowing the reaction site of an electrophile or nucleophile to be determined within a v...

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Veröffentlicht in:	Journal of molecular modeling 2015-04, Vol.21 (4), p.82-82, Article 82
1. Verfasser:	Sánchez-Márquez, Jesús
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	A new reactivity index has been defined; this parameter is focused on a molecule’s natural bond orbitals (NBOs) and derives in a natural way from Fukui functions. NBOs have the advantage of being very localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. Finally, the indices for a representative set of organic molecules were calculated and their usefulness tested on some protonation reactions.
ISSN:	1610-2940 0948-5023
DOI:	10.1007/s00894-015-2610-8