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Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of 2,5-di-tert-butylanilinuim chloride: [C14H24N]Cl

Mohamed Habib Mrad, Chaima Ayari, Frédéric Lefebvre, Valeria Ferretti, and Cherif Ben Nasr

Department of Chemistry, College of Sciences and Humanities, Shaqra University, Ad-Dawadmi, Saudi Arabia



Received: 8 September 2020  Accepted: 17 November 2020

Abstract: The new organic salt 2,5-di-tert-butylanilinuim chloride [C14H24N]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 P21/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.

Keywords: X-ray diffraction; Spectroscopy; Optical study; Hirshfeld surface; DFT; DTA

Full paper is available at

DOI: 10.1007/s11696-020-01438-1


Chemical Papers 75 (5) 1893–1905 (2021)

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