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Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept
Author(s) -
Gasteiger Johann,
Saller Heinz
Publication year - 1985
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198506871
Subject(s) - electronegativity , resonance (particle physics) , charge (physics) , conjugated system , distribution (mathematics) , charge density , chemistry , materials science , computational chemistry , physics , atomic physics , mathematics , mathematical analysis , organic chemistry , quantum mechanics , polymer
The assignment of weights to the resonance structures of organic compounds and the determination of the resulting charge distribution can be rapidly accomplished using a new calculation procedure. The method takes into consideration, among other things the π‐orbital electronegativities and changes in the bonding structure.