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

Afef Guesmi (1) , Thierry Roisnel (2) , Houda Marouani (1)

1 UCAR - Université de Carthage (Tunisie)
2 ISCR - Institut des Sciences Chimiques de Rennes

The novel compound (C8H14N2)(ClO4)2 center dot 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) angstrom, b = 11.1137(3) angstrom, c =23.0731(7) angstrom, beta = 95.414(1) degrees, V = 1424.0(3) angstrom 3 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 c(2)(2)(5) infinite chains of formula (CLH2O5)(n)(n-) extending along the a-axis at z = 1/4 and 3/4. 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 center dot center dot center dot O, N-H center dot center dot center dot O, N-H center dot center dot center dot OW and C-H center dot center dot center dot O represent the top fraction of 69.1% followed by these of the H center dot center dot center dot H type contributing 17.5%.

Mots clés: Crystal structure; Hydrogen bonding; Hirshfeld surface analysis; IR spectroscopy; Photoluminescence

Domaines: Chimie organique; Cristallographie

Afef Guesmi, Thierry Roisnel, Houda Marouani. Featuring non-covalent interactions in m-xylylenediaminium bis(perchlorate) monohydrate Synthesis, characterization and Hirshfeld surface analysis. Journal of Molecular Structure, 2019, 1194, pp.66-72. ⟨10.1016/j.molstruc.2019.04.124⟩. ⟨hal-02177792⟩