In situ preparation, structure, photophysical properties of a novel zinc complex

A novel zinc complex [ZnI3(N-benzyl-4,4'-bipy)]·2MeOH·H3O (1) (bipy = bipyridine; MeOH = methanol) is synthesized and characterized. This complex is characterized by an isolated structure. The photoluminescence spectra using solid state samples unveiled that this complex can show a green photoluminescence emission. As revealed by the TDDFT (time-dependent density functional theory) calculation results, the photoluminescence emission should rise from an intraligand charge transfer (ILCT). The complex possesses CIE (Commission Internationale de I'Éclairage) chromaticity coordinates of 0.1305 and 0.3855. A solid-state UV-Visible diffuse reflectance spectrum shows that this complex has a narrow optical band gap of 1.87 eV.