An ELF and AIM study of a model charge resonance complex: intermolecular interactions between two strong electron acceptors Original Research Article

Calculations at the B3LYP/6-31G(d,p)//B3LYP/6-31G(d,p) level involving the electron localization function (ELF) and atoms-in-molecules (AIM) methods have been carried out for the (Li)2TCNE–quinone complex as a model of a charge resonance complex in the solid state. No intermolecular ELF basins were found but a small delocalization index of about one between the complex components in the ground singlet state is indicative of some electron pair sharing. Several unusual ELF topological features are observed which are interpreted in terms of the electronic structure of the model system.