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Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems
Author(s) -
Korchowiec J.,
Nalewajski R. F.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440607
Subject(s) - substituent , electronegativity , chemistry , computational chemistry , reactivity (psychology) , fukui function , relaxation (psychology) , molecule , stereochemistry , organic chemistry , electrophile , medicine , psychology , social psychology , alternative medicine , pathology , catalysis
The group electronegativities ( GE ) of molecular fragments, including the environmental contributions due to both the electrostatic interactions and electron distribution relaxation, and the Fukui function ( FF ) indices of the charge sensitivity analysis ( CSA ) are correlated with the known substituent effects in molecular systems. The semiempirical CSA in the atoms‐in‐molecules ( AIM ) resolution has been applied to substituted benzenes and square platinum complexes treated as illustrative examples. The calculated FF indices and GE are both shown to constitute adequate reactivity criteria that qualitatively reproduce the known substituent effects. The FF index (second‐order property) is found to be a more sensitive detector of the substituent influence than is the corresponding GE parameter (first‐order property). © 1992 John Wiley & Sons, Inc.