Molecular structure, spectroscopic analysis and theoretical investigations of new organic chloride salt containing 3,3’-diammoniumbiphenylsulfone cation

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.

Keywords:

• DFT calculations
• molecular structure
• spectroscopic analysis

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.

Additional information

Funding

No funding was received to assist with the preparation of this manuscript.