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Digitale Medien

Classification of substituents by σ and π electron energy separation (1994)

Jug, Karl ; Matuschewski, Marta

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 197-206

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 6 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560490311

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