Structural, vibrational and optical properties of an organic-inorganic hybrid crystal of benzyl 4-aminopyridinium tetrabromocadmate(II) based on DFT calculations

摘要： An organic-inorganic hybrid crystal, [Bz-4-NH2Py]2[CdBr4](1) (Bz-4-NH2Py = 1-benzyl-4'-aminopyridinium), was grown successfully by slow evaporation solution growth method at room temperature and characterized. In tetrachlorocadmate(II) dianion, the CdII ion is coordinated by four Br atoms in a close to tetrahedral geometry. The crystal packing is stabilized by C-H···Br hydrogen bonds between [Bz-4-NH2Py]+ cations and [CdBr4]2- anion forming a three-dimensional network. Powder XRD diffraction study confirms the crystalline nature of the title compound. Thermal stability and the gaseous products of decomposition at 362 oC were examined by TG-DTA-MS technique. The Fourier transform infrared (FT-IR) and Raman spectra were recorded and analyzed with the aid of DFT calculations in order to make a suitable assignment of the observed bands. UV-vis spectral analysis was used to determine the band gap energy, and the nonlinear optical (NLO) effect of the compound was predicted using DFT. Further, the title compound exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid at room temperature.