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

Synthesis and structures of two new isomeric organic amine perchlorate salts with the general formula (ClC 7 H 6 NH 3)ClO 4 ·H 2 O, 3-Cl-2-(CH 3)C 6 H 3 NH 3 ClO 4· H 2 O (I) and 5-Cl-2-(CH 3)C 6 H 3 NH 3 ClO 4· H 2 O (II) , are reported. They crystallize in the monoclinic system and are isostructural. In the crystal packing of these organic salts, ClO 4 − anions, water molecule and –NH 3 + 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 NH 3 groups. CP–MAS NMR, IR, UV–Visible spectroscopy and differential scanning calorimetry (DSC) were used to characterize these compounds. Image 1 • 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. [ABSTRACT FROM AUTHOR]