Ab initio calculations were carried out for the O2 benzene complex and its anions to determine their adiabatic electron affinity and structures. Differences between the molecular and electronic structures of the anion and the neutral complex, and between the free and complexed O2- were revealed by the calculations. Analysis of the wave function of [O2·benzene]- showed delocalization of excess electrons from O2- to the region of the σ electrons in benzene.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry