Featuring non-covalent interactions in m-xylylenediaminium bis(perchlorate) monohydrate: Synthesis, characterization and Hirshfeld surface analysis

Abstract

The novel compound (C8H14N2)(ClO4)2.H2O (MXClO4) has been elaborated by slow evaporation at room temperature and characterized by X-ray single crystal analysis, Hirshfeld surface analysis, differential scanning calorimetry analysis (DSC), IR and Raman spectroscopies. MXClO4 crystallized in the monoclinic system, space group P21/c, with a = 5.5781(10) Å, b = 11.1137(3) Å, c = 23.0731(7) Å, β = 95.414(1) º, V = 1424.0(3) Å3 and Z = 4. The asymmetric unit of the title compound contains one m-xylylenediaminium cation, two perchlorate anions and one water molecule. The atomic arrangement of the title compound can be described by a three-dimensional network. Therefore, chlorine atoms, Cl2, are discrete and Cl1 form with water molecules corrugated C22(5) infinite chains of formula (ClH2O5)nn−extending along the a-axis at z = ¼ and ¾. These inorganic entities are allied to organic cations (C8H14N2)2 + through involved hydrogen bonding. The intermolecular interactions were further evaluated by using the three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots. The hydrogen bonding interactions associated to OW–H…O, N–H⋯O, N–H…OW and C–H⋯O represent the top fraction of 69.1% followed by these of the H⋯H type contributing 17.5%.