4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization
Yazarlar (5)
Prof. Dr. Ahmet Cansız Fırat Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Prof. Dr. Metin Koparır Fırat Üniversitesi, Türkiye
Prof. Dr. Pelin Koparır Forensic Medicine Institute, Türkiye
Ahmet Çetin Bingöl 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 | 06-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-06-2012 |
| Cilt / Sayı / Sayfa | 91 / 1 / 136–145 | DOI | 10.1016/j.saa.2012.01.027 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.01.027 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione (C10H10N4S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P21/c, a=8.006(5)Å, b=15.363(5)Å, c=8.936(5)Å, β=104.441(5)° and V=1064.4(10)Å3, F(000)=456, Dx=1.362g/cm3. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated using the Hartree–Fock (HF) and density functional method (DFT/B3LYP) with 6−31G(d) basis set. 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 … |
| Anahtar Kelimeler |
| 4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione | DFT | HF | IR spectra | Molecular electrostatic potential | NMR |
Science Direct
4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 18 |
| Scopus | 16 |
| Google Scholar | 28 |