Molecular structures of 2,2-bipyridine and its anion radical: multiconfiguration-SCF calculations

Abstract

The electronic structures and conformational behaviors of the neutral and anionic 2,2-bipyridine species are investigated with the muticonfiguration-SCF (MCSCF) method. The MCSCF calculations show that the lowest triplet states of neutral molecule and the doublet state of anionic species have the local minimum structures corresponding to the cis and trans forms. The MCQDPT2 calculation predicts that the lowest triplet state of the trans form lies 5.3 kcal/mol above the ground singlet state. The best level of theory predicts that the energy of the lowest doublet states of the anion trans and cis forms is 1.7 kcal/mol above the neutral singlet state.