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Classification of substituents by σ and π electron energy separation
Author(s) -
Jug Karl,
Matuschewski Marta
Publication year - 1994
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.560490311
Subject(s) - cyclobutadiene , substituent , borazine , benzene , chemistry , computational chemistry , reactivity (psychology) , electron acceptor , electron , population , acceptor , photochemistry , chemical physics , organic chemistry , molecule , physics , quantum mechanics , medicine , alternative medicine , demography , pathology , boron nitride , sociology
The previously introduced σ and π energy separation is extended to subsystems. σ and π electron donor and acceptor properties of the substituents are tested with a Löwdin population analysis. The influence of the substituents on the σ and π electron energies is calculated for substituted benzene, cyclobutadiene, butadiene, and borazine. A linear relationship is found which shows that an increase of σ electron energy is accompanied by a decrease in π electron energy and vice versa. This allows a classification of substituent groups in terms of reactivity. © 1994 John Wiley & Sons, Inc.
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