Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile
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 intermole...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Society of Chemists and Technologists of Macedonia
2016-12-01
|
| Series: | Macedonian Journal of Chemistry and Chemical Engineering |
| Subjects: | |
| Online Access: | https://mjcce.org.mk/index.php/MJCCE/article/view/836 |
| _version_ | 1818328387843784704 |
|---|---|
| author | Ufuk Çoruh Reşat Ustabaş Hakkı Türker Akçay Emra Menteşe Ezequiel M. Vazquez Lopez |
| author_facet | Ufuk Çoruh Reşat Ustabaş Hakkı Türker Akçay Emra Menteşe Ezequiel M. Vazquez Lopez |
| author_sort | Ufuk Çoruh |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-13T12:31:22Z |
| format | Article |
| id | doaj.art-4db40c4855bc461798a88a1ce577934d |
| institution | Directory Open Access Journal |
| issn | 1857-5552 1857-5625 |
| language | English |
| last_indexed | 2024-12-13T12:31:22Z |
| publishDate | 2016-12-01 |
| publisher | Society of Chemists and Technologists of Macedonia |
| record_format | Article |
| series | Macedonian Journal of Chemistry and Chemical Engineering |
| spelling | doaj.art-4db40c4855bc461798a88a1ce577934d2022-12-21T23:46:01ZengSociety of Chemists and Technologists of MacedoniaMacedonian Journal of Chemistry and Chemical Engineering1857-55521857-56252016-12-0135216917710.20450/mjcce.2016.836316Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrileUfuk Çoruh0Reşat Ustabaş1Hakkı Türker Akçay2Emra Menteşe3Ezequiel M. Vazquez Lopez4Computer Education and Instructional Technology Department, Education Faculty, Ondokuz Mayıs University, 55200-Atakum-Samsun,Department of Middle Education, Education Faculty, Ondokuz Mayıs University, 55200-Atakum-Samsun,Department of Chemistry, Faculty of Sciences, Recep Tayyip Erdoğan University, 53100, Rize,Department of Chemistry, Faculty of Sciences, Recep Tayyip Erdoğan University, 53100, Rize,Departamento de Química Inorganica, Universidade de Vigo, Vigo 36310, Galicia,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.https://mjcce.org.mk/index.php/MJCCE/article/view/836crystal structure1,2,4-triazoledft calculationsmolecular electrostatic potentialfrontier orbitals. |
| spellingShingle | Ufuk Çoruh Reşat Ustabaş Hakkı Türker Akçay Emra Menteşe Ezequiel M. Vazquez Lopez Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile Macedonian Journal of Chemistry and Chemical Engineering crystal structure 1,2,4-triazole dft calculations molecular electrostatic potential frontier orbitals. |
| title | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
| title_full | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
| title_fullStr | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
| title_full_unstemmed | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
| title_short | Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile |
| title_sort | experimental and theoretical studies of 4 4 methyl 5 phenyl 4h1 2 4 triazol 3 yl sulfanyl benzene 1 2 dicarbonitrile |
| topic | crystal structure 1,2,4-triazole dft calculations molecular electrostatic potential frontier orbitals. |
| url | https://mjcce.org.mk/index.php/MJCCE/article/view/836 |
| work_keys_str_mv | AT ufukcoruh experimentalandtheoreticalstudiesof44methyl5phenyl4h124triazol3ylsulfanylbenzene12dicarbonitrile AT resatustabas experimentalandtheoreticalstudiesof44methyl5phenyl4h124triazol3ylsulfanylbenzene12dicarbonitrile AT hakkıturkerakcay experimentalandtheoreticalstudiesof44methyl5phenyl4h124triazol3ylsulfanylbenzene12dicarbonitrile AT emramentese experimentalandtheoreticalstudiesof44methyl5phenyl4h124triazol3ylsulfanylbenzene12dicarbonitrile AT ezequielmvazquezlopez experimentalandtheoreticalstudiesof44methyl5phenyl4h124triazol3ylsulfanylbenzene12dicarbonitrile |