Crystal structure, vibrational spectra, optical properties and density functional theoretical approach of [Bz-4-NH2Py]4[CdCl4]2•H2O

Single crystals of a novel organic-inorganic hybrid compound, [Bz-4-NH2PY](4)[CdCl4](2)center dot H2O(1) (Bz-4-NH2Py =1-benzy1-4'-aminopyridinium), have been synthesized by slow evaporation solution growth method at room temperature. The compound crystallizes in a P-1 triclinic unit cell with parameters, a = 10.063(3), b = 10.095(3), c =27.173(7)angstrom, alpha = 78.89(1), beta=83.50(1), gamma = 67.72(1)degrees and V=2752.0(13) angstrom(3). The electrostatic interaction and N-H center dot center dot center dot O, N-H center dot center dot center dot Cl, O-H center dot center dot center dot Cl hydrogen bonds in the crystal may be effective in the stabilization of the crystal structure supported by the DFT calculation. Powder XRD diffraction study confirms the crystal data of synthesized compound. The FT-IR and Raman spectra were recorded and analyzed with the aid of density functional theory calculations in order to make a suitable assignment of the observed bands. Thermal stability and the main gaseous products of decomposition at 401.5 degrees C were examined by TG-DTA-MS technique. The material exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid state at room temperature. The UV-vis absorption and transmission spectra were recorded for the crystal and the main bond lengths and angles, the energy for intramolecular interactions and nonlinear optical properties were studied using DFT calculations. (C) 2017 Elsevier B.V. All rights reserved.