Protonation, tautomerization and valence tautomerization of selected imidazo[4,5-f]quinolines. A theoretical study of gas and liquid basicity of imidazo[4,5-f]quinolines

Abstract

The theoretical calculations on imidazo[4,5-f] quinolines has shown that the first protonation takes place at the pyridine, nitrogen atom rather than at the imidazole nitrogen atom. The preferred tautomeric form was found to be the 3H form. A satisfactory correlation between experimentally obtained pKa values and computed electron densities and energies was found