Synthesis, structural study and characterization of two new (ClC7H6NH3)ClO4.H2O isostructural hydrates of isomeric organic amine perchlorates

• Published in: Journal of molecular structure Vol. 1211; p. 128078
• Main Authors: Bayar, I., Khedhiri, L., Jeanneau, E., Lefebvre, F., Ben Nasr, C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.07.2020
• Subjects: CP-MAS NMR; DFT calculations; Hirshfeld surface; Luminescent properties; X-ray diffraction; X-ray diffraction; CP-MAS NMR; DFT calculations; Luminescent properties; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.128078

Synthesis and structures of two new isomeric organic amine perchlorate salts with the general formula (ClC7H6NH3)ClO4·H2O, 3-Cl-2-(CH3)C6H3NH3ClO4·H2O (I) and 5-Cl-2-(CH3)C6H3NH3ClO4·H2O (II), are reported. They crystallize in the monoclinic system and are isostructural. In the crystal packing of these organic salts, ClO4− anions, water molecule and –NH3+ groups have a layered organization around the z = 1/4 and z = 3/4 planes. The cations are linked to successive layers through hydrogen bonds to establish a three-dimensional network, involving the hydrogen atoms of the NH3 groups. CP–MAS NMR, IR, UV–Visible spectroscopy and differential scanning calorimetry (DSC) were used to characterize these compounds. [Display omitted] •Structural study of two isostructural hydrates of isomeric organic amine perchlorates.•NMR signals are in full agreement with the crystallographic data.•DFT calculations allow the attribution of the experimental NMR lines.•Hirshfeld surface analysis was used to evaluate intermolecular contacts.•The electronic properties such as HOMO and LUMO energies were studied.