N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate: Synthesis, experimental, theoretical characterization and biological activities
Yazarlar (3)
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Pelın Koparır Forensic Medicine Institute, Türkiye
Prof. Dr. Metin Koparır Fırat 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 | 11-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-11-2012 |
| Cilt / Sayı / Sayfa | 97 / 1 / 923–934 | DOI | 10.1016/j.saa.2012.07.082 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.07.082 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The triazol compound N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate has been synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single-crystal determination. 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. The energetic behavior of III in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The predicted nonlinear optical properties of III are … |
| Anahtar Kelimeler |
| Biological effects | DFT | IR spectra | N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-12,4-triazol-3-ylsulfanyl] -acetamide dihydrate | NMR |
Science Direct
N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate: Synthesis, experimental, theoretical characterization and biological activities
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 22 |
| Scopus | 20 |
| Google Scholar | 37 |