Investigation of crystal structure, nonlinear optical and magnetic properties of a new tetrachlorocobaltate(II) anion salt with benzyl pyridinium cation based on DFT calculation. Issue 5 (3rd March 2020)

• Record Type: Journal Article
• Authors: Dong, Zheng-Nan; Liang, Jin-Ying; Zheng, Wen-Xu; Zhou, Jia-Rong; Ni, Chun-Lin
• Is Part Of: Journal of coordination chemistry. Volume 73:Issue 5(2020)
• Page Start: 799
• Page End: 812
• Publication Date: 2020-03-03
• Subjects: Tetrachlorocobaltate(II) anion salt -- crystal structure -- NLO -- magnetic properties -- DFT; Coordination compounds -- Periodicals; 541.2242
• DOI: 10.1080/00958972.2020.1747613
• Languages: English
• ISSNs: 0095-8972

Abstract

Abstract: The crystal of a new tetrachlorocobalt(II) anion salt, [BzPy]2 [CoCl4 ] (1 ) ([BzPy] + = benzyl pyridinium), was grown by the slow evaporation solution growth method at room temperature. The salt 1 crystallizes in the monoclinic space group P 2(1)/ c and consists of two [BzPy] + cations and one [CoCl4 ] 2− anion in which the Co(II) ion is coordinated by four Cl atoms in a close to tetrahedral geometry. The crystal packing is stabilized by electrostatic interactions and C − H···Cl hydrogen bonds between [BzPy] + cations and [CoCl4 ] 2− anions. Powder XRD diffraction study confirms the crystalline nature and purity of the title compound. The Fourier transform infrared (FT-IR) spectrum was recorded and analyzed with the aid of DFT calculations in order to make a suitable assignment of the observed bands. The thermal stability of the hybrid crystal was analyzed by TG-DTA techniques revealing that the title crystal was stable up to 195 °C. The title salt exhibits violet and cyan fluorescence emissions upon excitation at 345 nm and weak antiferromagnetic interactions in the temperature range 2-300 K. The nonlinear optical (NLO) effect of this compound was predicted using DFT, suggesting that the title crystal is a good material for NLO applications. Graphical Abstract: