| Autor: |
Ikram Jomaa, Fehmi Bardak, Noureddine ISSAOUI, Aurelio Cabeza, Duane Choquesillo-Lazarte, Ahmet Atac, Houda Marouani, Omar M. Al-Dossary |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
|
| Zdroj: |
Journal of King Saud University: Science, Vol 36, Iss 5, Pp 103178- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
1018-3647 |
| DOI: |
10.1016/j.jksus.2024.103178 |
| Popis: |
In this research paper, (C6H9N2)2[CdCl4], was effectively synthesized using the slow solvent evaporation procedure. Single crystal X-ray diffraction (scXRD) analysis revealed that the compound crystallizes in the triclinic system, specifically in the space group P 1¯. Powder XRD (PXRD) of the bulk material showed some minor impurities. The atomic arrangement of the title structure comprises discrete tetrahedral groups [CdCl4]2− linked to the organic entities through weak N(C)H…Cl hydrogen bonds. Solid-state contacts were further studied through Hirshfeld surface analyses, complemented by 2D fingerprint plots. Computational results, obtained using the B3LYP tool with 6-311++G(d,p) + LANL2DZ mixed basis set, demonstrated consistent geometrical, vibrational, and electronic features to the experimental data. Non-covalent interactions were explored in depth using Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analyses. Thermogravimetry (TG) and Differential Scanning Calorimetry (DSC) analyses showed melting at 378 K and decomposition at around 540 K. Furthermore, the inhibition activity of the examined compound was explored in-silico through molecular docking studies targeting the inducible Nitric Oxide Synthase (iNOS) enzymes. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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