Efficient evaluation of analytic Fukui functions

An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient eno...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 129; no. 22; p. 224105
Main Authors Flores-Moreno, Roberto, Melin, Junia, Ortiz, J V, Merino, Gabriel
Format Journal Article
LanguageEnglish
Published United States 14.12.2008
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Summary:An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the finite difference formulation used routinely. The reliability of the approximations used here is demonstrated and discussed. Problems found in other methods for prediction of electrophilic centers are corrected automatically when using the new method.
ISSN:1089-7690
DOI:10.1063/1.3036926