A new organic-inorganic hybrid compound (C10H28N4)[CuCl4][BF4]2: Structural, optical, thermal studies and DFT-TDDFT calculations

Abstract The new organic-inorganic hybrid compound 1,4-bis (3-aminiopropyl) piperazine-1,4-dium bis(tetrafluoroborate) tetrachlorocuprate (II) was synthesized and determined by X-ray diffraction analysis. The structure consists of two isolated [BF4]− tetrahedrons, [CuCl4]2- square plane and tetra organic cations, held together by hydrogen bonds, forming a three-dimensional network. Different types of contacts have been quantified through the calculations of Hirshfeld surfaces percentages and described by fingerprint plots. The vibrational, optical and thermal properties have been also investigated by Infrared spectroscopy, UV–Vis absorption, Photoluminescence and TG-DTA measurements, respectively. The titled compound exhibits absorption features attributed to the Ligand-to-Metal Charge Transfer (LMCT) phenomena and a blue light emission appealing to some optoelectronic applications. Moreover, Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) calculations have been performed in order to more accurately infer the experimental finding, and great agreement has been provided.