Condensed Fukui functions derived from stockholder charges: Assessment of their performance as local reactivity descriptors

J. Oláh, C. Van Alsenoy, A. B. Sannigrahi

Research output: Contribution to journalArticle

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Abstract

Condensed Fukui function values of a number of closed-shell molecules have been calculated from Stockholder charges which were obtained using ab initio HF and DFT/B3LYP methods. The global softness parameters needed to evaluate local softness have been calculated using both Koopmans' approximation and the energy difference method. The calculated reactivity indices (condensed Fukui function and atomic softness) were used to predict the sites of electrophilic and nucleophilic attack in the molecules under investigation. In all cases, the atoms with the maximal value of condensed Fukui function and local softness are predicted to be the preferred sites of electrophilic or nucleophilic addition. The predictions thus made are in agreement with experiment and independent of the theoretical models used. The performance of the relative electrophilicity and relative nucleophilicity indices also was tested, but they were found not to have any special advantage as local reactivity descriptors.

Original languageEnglish
Pages (from-to)3885-3890
Number of pages6
JournalJournal of Physical Chemistry A
Volume106
Issue number15
DOIs
Publication statusPublished - Apr 18 2002

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softness
reactivity
Molecules
Discrete Fourier transforms
Atoms
attack
molecules
Experiments
predictions
approximation
atoms
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Condensed Fukui functions derived from stockholder charges : Assessment of their performance as local reactivity descriptors. / Oláh, J.; Alsenoy, C. Van; Sannigrahi, A. B.

In: Journal of Physical Chemistry A, Vol. 106, No. 15, 18.04.2002, p. 3885-3890.

Research output: Contribution to journalArticle

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