Academic Journal
Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile
| العنوان: | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
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| المؤلفون: | Ufuk Çoruh, Reşat Ustabaş, Hakkı Türker Akçay, Emra Menteşe, Ezequiel M. Vazquez Lopez |
| المصدر: | Macedonian Journal of Chemistry and Chemical Engineering, Vol 35, Iss 2, Pp 169-177 (2016) |
| بيانات النشر: | Society of Chemists and Technologists of Macedonia |
| سنة النشر: | 2016 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | crystal structure, 1,2,4-triazole, dft calculations, molecular electrostatic potential, frontier orbitals, Chemical engineering, TP155-156, Biochemistry, QD415-436 |
| الوصف: | In this study, 4-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1857-5552 1857-5625 |
| Relation: | https://mjcce.org.mk/index.php/MJCCE/article/view/836; https://doaj.org/toc/1857-5552; https://doaj.org/toc/1857-5625; https://doaj.org/article/4db40c4855bc461798a88a1ce577934d |
| DOI: | 10.20450/mjcce.2016.836 |
| الاتاحة: | https://doi.org/10.20450/mjcce.2016.836 https://doaj.org/article/4db40c4855bc461798a88a1ce577934d |
| رقم الانضمام: | edsbas.1B38D95A |
| قاعدة البيانات: | BASE |
| تدمد: | 18575552 18575625 |
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| DOI: | 10.20450/mjcce.2016.836 |