Synthesis, characterization and non-linear optical properties of Tetrakis(dimethylammonium) Bromide Hexabromobismuthate: {[(CH3)2NH2]+}4·Br−·[BiBr6]3−

A new organic–inorganic hybrid material, Tetrakis(dimethylammonium) Bromide Hexabromobismuthate: {[(CH3)2NH2]+}4·Br−·[BiBr6]3−, has been synthesized and characterized by X-ray diffraction and Raman spectroscopy. The molecule crystallizes in orthorhombic P 2 21 21 space group with a = 8.949(4) Ǻ, b = 10.826(5) Ǻ, c = 13.926(6) Ǻ, V = 1349.3(10) Å3 and four molecules in the unit cell. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and non-linear optical (NLO) properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the GAUSSIAN98W. The calculations of the hyperpolarizabilities were performed at the same level of theory. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from Raman spectra are assigned based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with calculated values. The calculation results also show that the title compound might have important NLO behavior.