Synthesis, crystal structure, dft theoretical calculationand physico-chemical characterization of a new complex material (C6 h8 cl2 n2 )2 [cd3 cl10 ]·6h2 o

Sabrine Hermi, Mohammed Ghazi Althobaiti, Abdullah A. Alotaibi, Abdulhadi H. Almarri, Wataru Fujita, Frédéric Lefebvre, Cherif Ben Nasr, Mohamed Habib Mrad

Research output: Contribution to journalJournal articlepeer-review

Abstract

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricad-mate(II) hexahydrate complex, (C6 H8 Cl2 N2 )2 [Cd3 Cl10 ]·6H2 O, has been reported. The atomic ar-rangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6 ]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H … Cl/Cl … H (38.9%), H … H (13.9%), and Cd … Cl/Cl … Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.

Original languageEnglish
Article number553
JournalCrystals
Volume11
Issue number5
DOIs
StatePublished - May 2021

Keywords

  • Cadmium hybrid material
  • DFT
  • Enrichment ratio
  • Hirshfeld surface
  • IR absorption
  • SEM/EDX
  • Thermal analysis
  • X-ray diffraction

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