Reactivity indices for natural bond orbitals: a new methodology

Journal of Molecular Modeling
Jesús Sánchez-Márquez

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.

References

Oct 1, 1985·Proceedings of the National Academy of Sciences of the United States of America·W Yang, R G Parr
May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Apr 23, 2010·Journal of Molecular Modeling·Peter PolitzerFelipe A Bulat
Sep 22, 2010·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Maria SaltaKeith R Stokes
Sep 1, 1986·Journal of the American Chemical Society·W Yang, W J Mortier
Mar 7, 2013·Journal of Molecular Modeling·Elizabeth RinconEduardo Chamorro
May 28, 2013·Journal of Molecular Modeling·Guillermo Salgado-MoránDaniel Glossman-Mitnik
Oct 24, 2014·Journal of Molecular Modeling·Jesús Sánchez-MárquezJoaquín Martín-Calleja

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Citations

Dec 24, 2017·Journal of Molecular Modeling·Jesús Sánchez-MárquezManuel Fernández

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