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A hybrid perchlorate with a low band gap: Crystal structure, physicochemical characterization and Hirshfeld surfaces study
Authors: Imen Bayar; Lamia Khedhiri; Ramzi Fezai; Pedro Sidonio Pereira da Silva; Manuela Ramos Silva; Cherif Ben Nasr
Ref.: J. Mol. Struct. 1181, 300-304 (2019)
Abstract: The anhydrous hybrid material (C6H10N2) (ClO4)2 has been synthesized by the slow evaporation method. X-ray diffraction on a single crystal shows that this compound crystallizes in the monoclinic system with the centrosymmetric space group P21/c. The 2D supramolecular network is stabilized by NeH/O interactions whereas the van der Waals contacts play a key role in the consolidation of the 3D packing as verified by Hirshfeld surface analysis in combination with 2D fingerprint plots. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure. DFT calculations allowed the attribution of the NMR peaks. FT-IR spectrum confirms the presence of various functional groups in the synthesized material. The thermal stability, phase transition and degradation, of this material has been studied using simultaneous TG-DTA. The gap between the frontier molecular orbitals is about 1.53 eV suggesting that the studied compound is a semiconducting material.
