Molecular architecture using novel types of non-covalent π-interactions involving aromatic neutrals, aromatic cations and π-anions

A solid-state complex utilizing non-covalent interactions between two aromatic cations is synthesized and characterized. The X-ray study of the structure shows that the anion templated pi super(+)- pi super(+) interactions are the major driving force in the crystal packing, while pi super(+)- pi , pi - pi , pi -anion and pi super(+)-anion interactions assist the overall stabilization of self-assembly. In addition, we also identify the cation-mediated non-covalent interaction between two pi anions ( pi super(-)- pi super(-) interaction). The interaction energies of the important driving forces ( pi super(+)- pi super(+ ), pi super(+)- pi , pi -anion, pi super(+)-anion, and pi super(-)- pi super(-) interactions) observed in the crystal structure are calculated using dispersion-corrected density functional theory (DFT-D).