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

Abstract

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 π⁺–π⁺ interactions are the major driving force in the crystal packing, while π⁺–π, π–π, π–anion and π⁺–anion interactions assist the overall stabilization of self-assembly. In addition, we also identify the cation-mediated non-covalent interaction between two π anions (π⁻–π⁻ interaction). The interaction energies of the important driving forces (π⁺–π⁺, π⁺–π, π–anion, π⁺–anion, and π⁻–π⁻ interactions) observed in the crystal structure are calculated using dispersion-corrected density functional theory (DFT-D).