학술논문

Molecular structure, spectroscopic analysis and theoretical investigations of new organic chloride salt containing 3,3'-diammoniumbiphenylsulfone cation.
Document Type
Article
Source
Molecular Crystals & Liquid Crystals. 2024, Vol. 768 Issue 5, p1-17. 17p.
Subject
*MOLECULAR structure
*THERMODYNAMICS
*CHLORIDES
*SALT
*DENSITY functional theory
Language
ISSN
1542-1406
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. [ABSTRACT FROM AUTHOR]