Collect. Czech. Chem. Commun. 1980, 45, 351-359

Association of radical anions with alkali metal cations; II. Quantum-chemical study of the associates of glyoxal, nitrobenzene and fluorenone with lithium

Stanislav Miertuš, Ondrej Kyseľ and Pavol Mach

Polymer Institute, Slovak Academy of Sciences, 809 34 Bratislava


Some radical anions (glyoxal, fluorenone and nitrobenzene) were investigated by the modified LHP method. The calculated effects of cations (in ion pairs) and the effect of the polarity of the medium on energy ratios, conformation, hyperfine splitting constants and electronic spectra in the systems agree well with the available experimental data. It seems that the proposed modified LHP method can be useful in the study of ion-radical systems derived from larger conjugated molecules.