Literature DB >> 25761421

Reactivity indices for natural bond orbitals: a new methodology.

Jesús Sánchez-Márquez1.   

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.

Year:  2015        PMID： 25761421     DOI： 10.1007/s00894-015-2610-8

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  7 in total

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2.  The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.

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Journal:  J Am Chem Soc       Date:  1986-09-01       Impact factor: 15.419

Review 3.  Average local ionization energy: A review.

Authors:  Peter Politzer; Jane S Murray; Felipe A Bulat
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4.  Computational nanochemistry study of the molecular structure and properties of ethambutol.

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Journal:  J Mol Model       Date:  2013-05-26       Impact factor: 1.810

5.  Introducing "UCA-FUKUI" software: reactivity-index calculations.

Authors:  Jesús Sánchez-Márquez; David Zorrilla; Antonio Sánchez-Coronilla; Desireé M de los Santos; Javier Navas; Concha Fernández-Lorenzo; Rodrigo Alcántara; Joaquín Martín-Calleja
Journal:  J Mol Model       Date:  2014-10-23       Impact factor: 1.810

6.  Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Authors:  W Yang; R G Parr
Journal:  Proc Natl Acad Sci U S A       Date:  1985-10       Impact factor: 11.205

7.  Global and local chemical reactivities of mutagen X and simple derivatives.

Authors:  Elizabeth Rincon; Francisco Zuloaga; Eduardo Chamorro
Journal:  J Mol Model       Date:  2013-03-06       Impact factor: 1.810
  7 in total
  1 in total

1.  Introducing a new bond reactivity index: Philicities for natural bond orbitals.

Authors:  Jesús Sánchez-Márquez; David Zorrilla; Víctor García; Manuel Fernández
Journal:  J Mol Model       Date:  2017-12-22       Impact factor: 1.810
  1 in total

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