Abstract
The semi-empirical extended Hückel molecular orbital (EHMO) and non-empirical self consistent field molecular orbital (SCF-MO) methods have been used to study protonation reactions of acids, amides and esters. The work has been extended to the charged intermediates and subsequent products in their “hydrolysis” reactions.
Zusammenfassung
Ein semiempirisches, erweitertes Hückel-Verfahren sowie ab initio SCF-MO-Rechnungen wurden zur Untersuchung der Protonierung von Säuren, Amiden und Estern, deren ladungstragender Ab-kömmlinge und ihrer Folgeprodukte herangezogen.
Résumé
La méthode de Hückel étendue semi-empirique (EHMO) et la méthode du champ selfconsistant non empirique (SCF MO) ont été utilisées pour l'étude des réactions de protonation des acides, des amides et des esters. Ce travail a été étendu aux intermédiaires chargés et aux produits résultants lors de leur «hydrolyse».
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Contribution from the Department of Chemistry, University of Toronto, Toronto 5, Ontario, Canada.
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Hopkinson, A.C., McClelland, R.A., Yates, K. et al. An attempted application of the extended hückel molecular orbital approach to reactions involving charged species. Theoret. Chim. Acta 13, 65–78 (1969). https://doi.org/10.1007/BF00527320
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DOI: https://doi.org/10.1007/BF00527320