Hirshfeld surface analysis, vibrational spectra, optical, DFT studies and biological activities of (C7H12N2)2[SnCl6]Cl2·1.5H2O compound
| Autor: | Ali Ben Ahmed, Mohamed Fersi, Rachid Hajji, Faouzi Hlel, Sawssen Hajji |
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| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
Materials science Hydrogen bond Band gap Intermolecular force General Physics and Astronomy 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystallography Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Antibacterial activity Powder diffraction |
| Zdroj: | Chemical Physics Letters. 722:160-172 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.02.045 |
| Popis: | The (C7H12N2)2[SnCl6]Cl2·1.5H2O compound was characterized by X-ray powder diffraction study to confirm the crystalline nature. The Hirshfeld surface analysis was carried out to discuss the strength and role of the hydrogen bonds and other intermolecular contacts in crystal lattice. The crystal structures, vibrational frequencies, atomic charges and the related properties were also investigated by the density functional theory (DFT) method. The HOMO-LUMO energy shows high band gap energy indicative of stability of the synthesized compound. Interestingly, the synthesized product shows a higher antioxidant activity in a dose-dependent manner evaluated through different in vitro antioxidant assays and an interesting antibacterial activity. |
| Databáze: | OpenAIRE |
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