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

Abstract : 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%.
Document type :
Journal articles
Complete list of metadatas

Cited literature [41 references]  Display  Hide  Download

https://hal-univ-rennes1.archives-ouvertes.fr/hal-02177792
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, September 17, 2019 - 3:05:55 PM
Last modification on : Tuesday, September 17, 2019 - 4:22:10 PM

File

 Restricted access
To satisfy the distribution rights of the publisher, the document is embargoed until : 2019-11-16

Please log in to resquest access to the document

Identifiers

Citation

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, Elsevier, 2019, 1194, pp.66-72. ⟨10.1016/j.molstruc.2019.04.124⟩. ⟨hal-02177792⟩

Share

Metrics

Record views

24