Collect. Czech. Chem. Commun.
1983, 48, 484-503
https://doi.org/10.1135/cccc19830484
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
Abstract
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.
