| Autor: |
Mahroug, Adel, Belhouchet, Mohamed |
| Předmět: |
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| Zdroj: |
Molecular Crystals & Liquid Crystals; 2024, Vol. 768 Issue 5, p1-17, 17p |
| Abstrakt: |
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] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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