Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of 2,5?di?tert?butylanilinuim chloride: C_(14)H_(24)NCl

Mohamed Habib Mrad; Chaima Ayari; Frédéric LefebvreValeria FerrettiCherif Ben Nasr

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Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of 2,5?di?tert?butylanilinuim chloride: C_(14)H_(24)NCl

机译：晶体结构,Hirshfeld表面计算研究和物理化学描述的2、5 ?迪?叔吗?氯:C_ (14) H_ (24) N Cl

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The new organic salt 2,5-di-tert-butylanilinuim chloride [C_(14)H_(24)N]Cl was obtained from an aqueous solution by slow evaporation at room temperature and characterized by various techniques, mainly crystal X-ray diffraction. This title compound crystallized in the monoclinic system with space group P2_1/c. The atomic arrangement can be described by hybrid pillars running along the c-axis. The crystal packing is stabilized by N–H…Cl and C–H…Cl hydrogen bonds to form a three-dimensional network. The intermolecular interactions were investigated by Hirshfeld surfaces and the associated 2D fingerprint plots. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and were also calculated by density functional theory (DFT). The optical property of the crystal was studied using solid-state UV–visible and photoluminescence spectroscopy. The study also presents the results of the DTA thermal analysis.

机译：新的有机盐2,5-di-tert-butylanilinuim氯化(C_ (14) H_ (24) N] Cl是获得一个缓慢蒸发溶液的房间温度和不同的特征技术,主要是晶体x射线衍射。这个标题化合物的结晶单斜晶系,空间群P2_1 / c。原子排列可以被混合沿着c-axis柱子跑。包装是由- h…Cl和碳氢键稳定……Cl氢键形成一个三维的网络。Hirshfeld表面和调查二维指纹块有关。振动吸收带被确定红外光谱和也计算了密度泛函理论(DFT)。财产的晶体进行了研究固态紫外可见,光致发光光谱学。DTA热分析。

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来源
《Chemical papers》 |2021年第5期|1893-1905|共13页
作者
Mohamed Habib Mrad; Chaima Ayari; Frédéric LefebvreValeria FerrettiCherif Ben Nasr;
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作者单位

Department of Chemistry, College of Sciences and Humanities, Shaqra University, Ad?Dawadmi 11911, Saudi Arabia;

Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, Université de Carthage, 7021 Zarzouna, Tunisia;

Laboratoire de Chimie Organométallique de Surface (LCOMS), Ecole Supérieure de Chimie Physique Electronique, 69626 Villeurbanne Cedex, FranceDepartment of Chemical and Pharmaceutical Sciences and Center for Structural Diffractometry, Via Fossato di Mortara 17, 44121 Ferrara, Italy;

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Differential thermal analysis; Spectrography; X-ray diffractioncrystalschloridesmonoclinic systemPhotoluminescence spectroscopythermal analysisAbsorption bands;

机译：差热分析、质谱、x射线diffractioncrystalschloridesmonoclinicsystemPhotoluminescence spectroscopythermalanalysisAbsorption乐队;

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Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of 2,5?di?tert?butylanilinuim chloride: C_(14)H_(24)NCl

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