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Elaboration, Crystal Structure, Physicochemical Characterization and DFT Theoretical Calculation of a New Cd(II) Complex [C 9 H 14 N] 2 CdCl 4
Journal of Cluster Science ( IF 2.8 ) Pub Date : 2021-02-05 , DOI: 10.1007/s10876-021-02008-5
Chaima Gharbi , Abdullah A. Alotaibi , Christine Lucas , Frédéric Lefebvre , Cherif Ben Nasr , Mohamed Habib Mrad

A novel organic–inorganic hybrid compound, bis(2-ethyl-6-methylanilinium) tetrachlorocadmate(II) [C9H14N]2CdCl4, has been prepared from an aqueous solution by slow evaporation at room temperature and characterized by various techniques, mainly single crystal X-ray diffraction. This compound belongs to the monoclinic space group P21/c with the unit cell parameters: a = 23.0418 (1), b = 26.3393 (9), c = 7.2196 (6)Å, β = 96.9900 (16)° and Z = 4. In the crystal structure, the inorganic entities consist of one-dimensional polymeric chains of Cd(1)Cl6 octahedra alternating with Cd(2)2Cl8 dimers. The organic cations are located between the inorganic species. The cohesion and stability of the crystal structure is maintained thanks to N–H…Cl hydrogen bond and π–π stacking interactions between neighboring aromatic cations. The intermolecular interactions in the crystal framework were analyzed by Hirshfeld surface and two-dimensional (2D) fingerprint plots. The 13C and 15N CP-MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. The title compound exhibited two fluorescence emissions at 310 and 617 nm in the solid state at room temperature. The theoretical computation was made by using the DFT method. Finally, the thermal behavior revealed that this compound is stable until 456 K.



中文翻译:

新型Cd(II)配合物[C 9 H 14 N] 2 CdCl 4的合成,晶体结构,理化性质和DFT理论计算

一种新型的有机-无机杂化化合物,双(2-乙基-6-甲基苯胺)四氯cadmate(II)[C 9 H 14 N] 2 CdCl 4,是通过在室温下缓慢蒸发从水溶液中制备的,其特征是技术,主要是单晶X射线衍射。该化合物属于单斜空间群P2 1 / c,其晶胞参数为:a  = 23.0418(1),b  = 26.3393(9),c  = 7.2196(6)Å,β  = 96.9900(16)°和Z  = 4.在晶体结构中,无机实体由Cd(1)Cl 6的一维聚合物链组成八面体与Cd(2)2 Cl 8二聚体交替。有机阳离子位于无机物质之间。由于N–H…Cl氢键和相邻芳香族阳离子之间的π–π堆积相互作用,晶体结构的内聚力和稳定性得以保持。通过Hirshfeld表面和二维(2D)指纹图分析了晶体框架中的分子间相互作用。的13 C和15讨论了N CP-MAS NMR光谱,并通过红外光谱鉴定了振动吸收带。标题化合物在室温下在固态下在310和617 nm处表现出两个荧光发射。使用DFT方法进行了理论计算。最后,热行为表明该化合物在456 K之前都是稳定的。

更新日期:2021-02-05
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