Collect. Czech. Chem. Commun. 1979, 44, 2633-2638

On the conformational structure of nicotinamide and methyl-1,4-dihydronicotinamide

Hans-Jörg Hofmanna and Josef Kuthanb

a Sektion Biowissenschaften, Karl-Marx-Universitat, DDR-701 Leipzig
b Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


The conformation of nicotinamide (I) and 1-methyl-1,4-dihydronicotinamide (II) was examined using the NDDO method. The influence of solvent on the molecular structure of the title compounds was estimated by means of a continuum model. Analysis of the NDDO wave functions contributes to the knowledge about the mechanism of the NADH reduction.