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Paper | Regular issue | Vol 29, No. 2, 1989, pp.321-337
Published online, 1st January, 1970
DOI: 10.3987/COM-89-400
Ab Initio Quantum-Chemical Study of the Influence of Mehtyl Substitution on the Redox Behaviour of 1,4-Dihydronicotinamides. Part 2: The Supermolecule Approach.

Jan D. Bossaerts, Frank C. Alderweireldt, and Paul Geerlings*

*Eenheid Algemene Chemie (ALGC), Fakulteit Wetenschappen, Vrije, Universiteit Brussel, Pleinlaan 2, B-1050 Brussel, Belgium

Abstract

Ab initio minimal basis set quantum-chemical calculation on the interaction between methylated N-alkyl-1,4-dihydronicotinamides and the simplest keto derivative (formaldehyde) are reported. The supermolecule approach provides a distinctive improvement in the interpretation of the experimentally determined reactivity of the dihydronicotinamides in their reaction with keto compounds, as compared to previously used models (e.g. Krechl’s elongation model1,2) .