6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazole: Synthesis, experimental, theoretical characterization and biological activities
Yazarlar (7)
Prof. Dr. Ahmet Cansız Fırat Üniversitesi, Türkiye
Ahmet Çetin Bingöl Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Mustafa Karatepe Fırat Üniversitesi, Türkiye
Prof. Dr. Kamiran Saraç Bitlis Eren Üniversitesi, Türkiye
Alper Kuş Firat Üniversitesi, Türkiye
Prof. Dr. Pelin Koparır Forensic Medicine Institute, 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 | 11-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-11-2012 |
| Cilt / Sayı / Sayfa | 97 / 1 / 606–615 | DOI | 10.1016/j.saa.2012.07.016 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.07.016 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree–Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis sets, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters and the theoretical vibrational frequencies, and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from −180° to +180° in steps of 10°. The energetic behavior of the title compound in solvent media was examined using … |
| Anahtar Kelimeler |
| 6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazole | Biological effects | DFT | HF | IR spectra | NMR |
Science Direct
6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazole: Synthesis, experimental, theoretical characterization and biological activities
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 21 |
| Scopus | 22 |
| Google Scholar | 33 |