Structural, vibrational and optical properties of an organic–inorganic hybrid crystal of benzyl 4-aminopyridinium tetrabromocadmate(II) based on DFT calculations. (15th January 2019)

• Record Type: Journal Article
• Authors: Gan, Zhi-Hao; Ni, Nan; Liang, Jin-Ying; Liu, Cai-Hong; Zheng, Wen-Xu; Yang, Le-Min; Zhou, Jia-Rong
• Is Part Of: Polyhedron. Volume 158(2019)
• Page Start: 408
• Page End: 413
• Publication Date: 2019-01-15
• Subjects: Tetrabromocadmate(II) dianion -- Benzyl 4-aminopyridinium -- Crystal structure -- Nonlinear optical properties -- Density functional theory calculation; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2018.11.008
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: An organic–inorganic hybrid crystal 1-benzyl-4′-aminopyridinium tetrachlorocadmate(II) was synthesized successfully and characterized by single crystal XRD, powder XRD and TG-DTA-MS technique. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, intermolecular energy, UV–Vis, vibrational spectra and nonlinear optical (NLO) properties of the title crystal. Further, the title compound exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid at room temperature. Abstract: An organic–inorganic hybrid crystal, [Bz-4-NH2 Py]2 [CdBr4 ](1 ) (Bz-4-NH2 Py = 1-benzyl-4′-aminopyridinium), was grown successfully by slow evaporation solution growth method at room temperature and characterized. In tetrachlorocadmate(II) dianion, the Cd II ion is coordinated by four Br atoms in a close to tetrahedral geometry. The crystal packing is stabilized by CH⋯Br hydrogen bonds between [Bz-4-NH2 Py] + 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 °C 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.