Collect. Czech. Chem. Commun. 1980, 45, 2425-2432

EHT study of reactivity of methylene group in 1-methyl-1,4-dihydronicotinamide

Jiří Krechl and Josef Kuthan

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


It has been demonstrated that the EHT method predicts an almost plane form of the heterocyclic ring in 1-methyl-1,4-dihydronicotinamide I (R = CH3) and also reflects satisfactorily character of the covalent bonds in the 4-methylene group. An attempt has been made of calculation of the reaction profile of elimination of the centre 4', and electronic mechanism of its splitting off is discussed.