Deep insight into the charge transfer interactions in 1,2,4,5-tetracyanobenzene-phenazine cocrystal

Abstract

A new charge transfer cocrystal of 1,2,4,5-tetracyanobenzene (TCNB)-phenazine (PTC) was prepared by solvent evaporation method. The donor and acceptor molecules of cocrystal are stacked face to face with a mixed-stacking, implying a strong charge transfer (CT) interactions in the cocrystal system. The spectroscopic studies, single-crystal X-ray diffraction structure, density functional theory (DFT) and Hirschfield surfaces calculations are carried out to explore the relationship between structure and properties of cocrystal system, which show that the intermolecular interactions in PTC are stronger than those of single components, leading to the stability and photophysical behaviors of cocrystal different from their constitute units. This study will be helpful for the design and preparation of multifunctional cocrystal materials.