Growth, Crystal structure, Hirshfeld surface analysis, DFT and Nonlinear optical studies of Bis(4-methoxybenzylammonium) Tetrachloridocadmate(II)

Semi-organic nonlinear optical material Bis(4-methoxybenzylammonium) Tetrachloridocadmate(II) (4MBC) was synthesized by solution method and single crystals were grown by slow evaporation technique. The crystal structure was elucidated by single crystal X-ray diffraction method. The title compound crystallizes in monoclinic system with space group P2(1)/c, cell parameters a=19.146 angstrom, b=7.4268 angstrom, c=7.5268 angstrom, V=1063.35 angstrom(3) and Z=4. The intermolecular interactions were investigated by Hirshfeld surfaces. Optical absorbance was investigated by using UV-Vis-NIR spectrophotometer and optical parameters such as optical transmission bandwidth (270 nm to 800 nm), lower UV cut-off wavelength (270 nm) and optical band gap (4.26 eV) was determined. Second Harmonic Generation (SHG) efficiency of 4MBC was determined using Kurtz and Perry powder technique and it was 0.5 times greater than that of the KDP crystal. Frontier molecular orbital (FMO) analyses of 4MBC was performed by density functional theory (DFT) with B3LYP/3-21G basis set. In addition, the first order hyperpolarizability values were calculated to confirm the suitability of the crystal for nonlinear optical applications.