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Recognition of the electrophilic and nucleophilic centers in molecules via the radical charge transfer Fukui function
1K. Guminski Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland. korchow@trurl.ch.uj.edu.pl
Computers & Chemistry
|May 18, 2000
Abstract:
The asymptotic form of the radical charge-transfer Fukui function is analyzed as possible reactivity criterion. It is shown that atoms-in-molecules (AIM) discretisation of this function can be used to classify atoms of a given molecule into electrophilic and nucleophilic centers. Pyridine and 2-aminopyridine are taken as an illustrative example. The obtained numerical results are in accord with experimentally observed trends towards electrophilic/nucleophilic substitution.