Investigation on synthesis, crystal growth, structure, NLO properties, and computational studies of an inorganic-organic hybrid material: Tetrabromo zincate(II) piperazinium

Single crystals of non-centro symmetric inorganic-organic hybrid material, tetrabromozincate(II) (Piperazinium) [TBZP] have been investigated by the combined approach of the experimental and computational methods. A redetermination of crystal structure of the title compound crystal grown by slow evaporation method and the solidstate properties of the crystal was studied. Single-crystal X-ray diffraction analysis shows that the compound crystallized in the orthorhombic crystal system with non-centrosymmetric space group P212121. The title compound structure is made up of isolated [ZnBr4]2-anions and piperazinium [C4H12]2+ cations linked together by N-H center dot center dot center dot Br hydrogen bonds. The existence of the functional group in the produced molecule is demonstrated by the infrared spectra. The UV-Vis-NIR analysis indicates that the synthesized crystal exhibits good transparency between 230 and 1100 nm in wavelength range. The thermal properties of the formed crystal were determined using thermogravimetric measurements. The Kurtz and Perry method was used to calculate the second-order harmonic generating efficiency, which came out to be 1.5 times greater than KDP. The solid-state density functional theory computations have been adapted with the B3LYP/LanL2DZ level and extensively investigated.