Abstract
Abstract Correlations of two highest bonding and two lowest anti-bonding π-orbitals of tetracyanobenzene (TCNB) with the corresponding orbitals of some aromatic donors are examined for cofacial complex isomers of C 2v and C 5 symmetry. It is concluded that C 2v isomers behave either as exciplexes (benzene, pyrene), “weak” complexes (anthracene) or as EDA complexes (naphthalene), whereas in lower C 5 symmetry all these systems are predicted to have relatively stable ground states.
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