Collect. Czech. Chem. Commun. 1983, 48, 484-503

Semi-empirical MO study of refractions modelling biochemical oxidation of ethanol

Jiří Krechl and Josef Kuthan

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


The EHT, CNDO/2 and INDO methods have been used to find the energetically most favourable arrangement of the supermolecules 1-methylnicotiniumamide cation (I - ethanol (II),I - ethoxide anion (III) and 1-methyl-1,4-dihydronicotinamide (IV) - protonated acetaldehyde (V). An attempt has been made to define with more precision these geometries with the use of the gradient optimization based on CNDO/2 wave functions. Quantum-chemical characteristics of the studied systems are discussed with respect to possible course of biochemical reactions.