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. 2015 Apr;21(4):82.
doi: 10.1007/s00894-015-2610-8. Epub 2015 Mar 12.

Reactivity indices for natural bond orbitals: a new methodology

Jesús Sánchez-Márquez  1
Affiliations

Reactivity indices for natural bond orbitals: a new methodology

Jesús Sánchez-Márquez. J Mol Model. 2015 Apr.

Abstract

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.

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