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Elaboration, crystal structure, characterization and DFT calculation of a new Hg(II) inorganic-organic hybrid salt [C6H16N2O]HgCl4
Journal of Solid State Chemistry ( IF 3.2 ) Pub Date : 2020-03-06 , DOI: 10.1016/j.jssc.2020.121280
Mohamed Habib Mrad , Imen Feddaoui , Mohammed S.M. Abdelbaky , Santiago García-Granda , Cherif Ben Nasr

The crystal structure of new organic-inorganic hybrid (2-hydroxyethyl)piperazine-1,4-diiumtetrachloromercurate (II), [C6H16N2O]HgCl4, was determined by X-ray diffraction analysis.In the atomic arrangement, the different entities are held together through N-H⋯Cl, C-H⋯Cl and O-H⋯Cl hydrogen bonds to form ribbons. The powder XRD pattern was in good relation with the results of single crystal structure analysis. This compound was also investigated by scanning electronic microscopy, energy-dispersive X-ray, infrared spectroscopy and differential thermal analysis. DFT calculations allowed the attribution of the IR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. The thermal analysis shows that this compound is stable below 380 K.



中文翻译:

新型Hg(II)无机-有机杂化盐[C 6 H 16 N 2 O] HgCl 4的合成,晶体结构,表征和DFT计算

[C 6 H 16 N 2 O] HgCl 4的新型有机-无机杂化(2-羟乙基)哌嗪-1,4-四氯汞二酸(II)的晶体结构通过X射线衍射分析确定。在原子排列中,不同的实体通过NH 3 Cl,CH 3 Cl和OH 3 Cl氢键结合在一起形成带。粉末XRD图谱与单晶结构分析的结果有很好的关系。还通过扫描电子显微镜,能量色散X射线,红外光谱和差热分析研究了该化合物。DFT计算允许归因于IR波段。通过Hirshfeld表面研究了分子间的相互作用。热分析表明该化合物在380 K以下是稳定的。

更新日期:2020-03-06
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