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Paper | Regular issue | Vol 24, No. 9, 1986, pp.2519-2538
Published online, 1st January, 1970
DOI: 10.3987/R-1986-09-2519
AB Initio Quantum-chemical Study on the Influence of Methyl Substitution on the Redox Behaviour of 1,4-Dihydronicotinamides. Part 1: Unperturbed Molecules and Perturbations towards a Possible Transition State

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

*Labratory of Organic Chemistry, University of Antwerp (RUCA), Groenenborgerlaan 171, B-2020 Antwerp, Belgium

Abstract

The experimental31 reactivity sequence of a series of methyl substituted 1-(2,6-dichlorobenzyl)-1,4-dihydronicotinamides is compared with the results of an ab-initio STO-3G quantum-chemical calculations on the corresponding 1-methyl compounds. The molecules were studied both in approximative equilibrium geometry and geometries distorted towards a possible transition state. The theoretical results are successfully confronted with the experimental data.