Abstract
A new organic chloride salt with the general formula [C12H14N2O2S.2Cl.2H2O] was synthesized by slow evaporation method. The examined chemical compound crystallizes in the P21/c monoclinic space group. The infrared and UV-visible spectroscopies were used to analyze the identified structure once again. It was discovered that strong hydrogen connections between organic cations, chloride anions, and water molecules dominate crystal packing. The intermolecular interactions in this salt were studied using Hirshfeld surface analysis. The optimized geometrical parameters, vibrational assignments, optical behavior and thermodynamic properties of the title compound were performed using density functional theory (DFT/B3LYP) method with 6-31 G (d) as basis set. Moreover, peaks observed on the NMR of solid state 13C are identified.
Authors’ contributions
Adel Mahroug: Conceptualization, Methodology, Supervision, Investigation, Resources, Data curation, Writing - original draft, Project administration, Writing - review & editing, Validation.
Mohamed Belhouchet: Conceptualization, Methodology, Supervision, Investigation, Resources, Data curation, Writing - original draft, Project administration, Writing - review & editing, Validation.
Disclosure statement
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Data availability statement
All data generated or analyzed during this study are included in this published article. The corresponding author is responsible for ensuring that the descriptions are accurate and agreed by all authors.