A novel 5,10,15,20-tetrakis-(4-(triazol-1-yl)phenyl)porphyridine compound: Crystal structure, photophysical properties and TDDFT calculations

A novel 5,10,15,20-tetrakis-(4-(triazol-1-yl)phenyl)porphyridine compound, namely, Zn[5,10,15,20-tetrakis-(4-(triazol-1-yl)phenyl)porphyridine] (hereafter tagged as 1) was synthesized through a solvothermal reaction with mixed solvents at 413 K. The X-ray single-crystal structure of compound 1 is featured as a two-dimensional (2D) layer-like structure with the zinc ion located at the center of the 5,10,15,20-tetrakis-(4-(triazol-1-yl)phenyl)porphyridine. The macrocycle of the 5,10,15,20-tetrakis-(4-(triazol-1-yl)phenyl)porphyridine is coplanar. The zinc ion has six coordination and coordinates with three porphyridines. The photoluminescence spectra of compound 1 with DMF solution reveal that it shows upconversion red photoluminescence. The time-dependent density functional theory (TDDFT) calculation confirms that this upconversion red photoluminescence originated from the MLCT process (metal to ligand charge transfer). The CCT (Correlated Color Temperature) is 2200 K and the CIE (Commission Internationale de I'eclairage) chromaticity coordinate is (0.6311, 0.3595) for compound 1. The UV-vis diffuse reflectance curve measured with a solid state sample reveals that compound 1 possesses a 2.75 eV band gap.