Collect. Czech. Chem. Commun. 1980, 45, 339-350

Association of radical anions with alkali metal cations; I. Modified π(PPP-like) method for the investigation of ion pairs

Stanislav Miertuš, Ondrej Kyseľ and Pavol Mach

Polymer Institute , Slovak Academy of Sciences, 809 34 Bratislava


A simple π-approximation (PPP-like) method was modified to enable study of the association of radical anions with alkali metals. The possible uses of the method are demonstrated by the calculations of the different properties of the pyrazine-Me (Me = Li, Na, Cs) system.