Synthesis, structure and physicochemical characterization of the hybrid material [C₆H₁₆N₂O]₂ SnCl₆·2Cl·2H₂O

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• 作者：S. Belhaj Salah^a ; P.S. Pereira da Silva^b ; F. Lefebvre^c ; C. Ben Nasr^a ; S. Ammar^a ; M.L. Mrad^a ; ^{mraded@yahoo.fr}
• 关键词：Structure ; X-ray diffraction ; IR and NMR bands ; XPS and UV spectrum ; DFT calculations ; DSC profile
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：253-263
• 全文大小：3729 K
• 卷排序：1133

文摘

The current study reports the chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel compound [C6H16N2O]2SnCl6·2Cl·2H2O. This compound crystallizes in the triclinic system (space group P − 1, Z = 1) with the following unit cell dimensions: a = 7.9764(9), b = 8.2703(9), c = 12.1103(14)Å, α = 84.469(6), β = 75.679(6), and γ = 64.066(5)°. The structure was solved using 3093 independent reflections down to R = 0.020. The atomic arrangement shows alternation of organic and inorganic entities. The cohesion between these entities is ensured by NH…Cl and OH…Cl hydrogen bonds that build a three-dimensional network. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. X-ray powder, XPS and UV spectrum have been carried out. The DSC profile shows that the title material exhibits dehydration at 339 K.