A New Copper(I) Complex Based on 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole: Synthesis, Crystal Structure, Theoretical Study, Thermal Behavior and Luminescence

The synthesis, characterization and structure of a 1D coordination polymer {[CuBr(3-abpt)] ⋅2DMSO} n (1) (3-abpt = 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole) is described. X-ray structural analyses reveal that 1 exhibits a 1D ladder-like chain structure and each copper(I) center in 1 displays a distorted tetrahedral coordination geometry {CuN 3Br}. Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZf + 6-31G* level were performed on complex 1 to rationalize its experimental absorption spectra. The luminescent property and thermal behavior of the complex were also investigated.