Electron donor acceptor orbital correlations

Abstract

A classification of the 16 possible dual (syn + anti) 4 donor + 4 acceptor orbital correlation schemes is developed to describe cofacial complexes of benzene, naphthalene, anthracene and pyrene with benzoquinone, chloranil and tetracyanoquinodimethane, belonging to Czv and C s point groups. None of these forms an exciplex and the type of correlation is not indicative of the preferred donor acceptor orientation in the EDA complex ground state. Although the correlations are not uniquely defined in C~ symmetry they provide a basis for identifying adiabatic channels for geminate charge neutralization of radical-ion pairs.