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.
Publisher
Institute of Organic Chemistry & Biochemistry
Cited by
1 articles.
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