Collect. Czech. Chem. Commun.
1982, 47, 3044-3054
https://doi.org/10.1135/cccc19823044
Quantum-chemical MO study of protonation of 1-methyl-1,4-dihydronicotinamide
Jiří Krechl, Stanislav Böhm and Josef Kuthan
Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6
Abstract
The methods EHT, CNDO/2, MNDO and ab initio STO-3G have been used to study regioselectivity of protonation of 1-methyl-1,4-dihydronicotinamide (I, R = CH3). The results obtained are discussed in relation to lability of the NAD(P)H coenzymes in acid media and agree well with experimantal findings.
