Collect. Czech. Chem. Commun. 1979, 44, 99-109

On applicability of EHT method for study of interactions of pyridinium ions with anions. Calculations of pyridine hydrochloride

Josef Kuthan, Stanislav Böhm and Vratislav Skála

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


EHT calculations of the ion-pair I do not give, according to what is expected, the overall energy minimum corresponding to stabilization energy of ionic bond between the both partners. However, position of local minima at some energy curves corresponds to mutual orientation of pyridinium cation and chloride anion in the crystal. Orbital symmetry and interaction between the both mentioned ions are discussed.