Synthesis, experimental, theoretical characterization and biological activities of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
Yazarlar (4)
Prof. Dr. Metin Koparır Fırat Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Prof. Dr. Pelin Koparır Forensic Medicine Institute, Türkiye
Prof. Dr. Kamiran Saraç Bitlis Eren Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q1) | ||
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2013 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2013 |
| Cilt / Sayı / Sayfa | 105 / 1 / 522–531 | DOI | 10.1016/j.saa.2012.12.052 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.12.052 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| This work presents the characterization of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by DFT calculations with respect to the selected torsion angle, which was varied from −180° to +180° in steps of 10°. The energetic behavior of III in solvent media was examined using the … |
| Anahtar Kelimeler |
| 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione | Biological effects | DFT | IR spectra | NMR |
Science Direct
Synthesis, experimental, theoretical characterization and biological activities of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
| Atıf Sayıları | |
| Web of Science | 46 |
| Scopus | 45 |
| Google Scholar | 60 |