Collect. Czech. Chem. Commun. 1982, 47, 2735-2745

ab initio MO-SCF study of prototropic transformations of non-substituted dihydropyridines

Stanislav Böhm and Josef Kuthan

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


The equilibrium systems formed by ionization of all the isomeric dihydropyridines I, II, III, IV and V with the particles H3O+, H2O and OH- have been characterized on the basis of the total energy changes calculated with the use of the STO-3G and 4-31G basis sets. Relative thermodynamic stabilities of the corresponding dihydropyridine forms are discussed.