Collect. Czech. Chem. Commun. 1981, 46, 740-747

CNDO/2 study of interaction of 1-methyl-1,4-dihydronicotinamide and acetaldehyde

Jiří Krechl and Josef Kuthan

Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


The CNDO/2 method has been used for evaluation of energy relations between some configurations of 1-methyl-1,4-dihydronicotinamide (I) - acetaldehyde (II) supermolecule. Stabilization energies have been estimated for formation of the configuration type A,B and C, the energetically most favourable situation corresponding to the formulas IIIa and IIIb. Characters of some MO's and CNDO/2 and INDO electron distributions are discussed with respect to biochemical aspects of the interaction of NADH and acetaldehyde.