| Yazarlar |
Ahmet Cansız
Fırat Üniversitesi, Türkiye |
Öğr. Gör. Dr. Cahit ÖREK
Kastamonu Üniversitesi, Türkiye |
|
Metin Koparır
Fırat Üniversitesi, Türkiye |
|
Pelin Koparır
|
|
Ahmet Çetin
Bingöl Üniversitesi, Türkiye |
| Özet |
| The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3- thione (C 10H 10N 4S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2 1/c, a = 8.006(5) , b = 15.363(5) , c = 8.936(5) , β = 104.441(5)°and V = 1064.4(10) 3, F(000) = 456, D x = 1.362 g/cm 3. 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 was varied from -180°to +180°in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and several thermodynamic properties were performed by the HF and DFT methods. © 2012 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| 4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione,DFT,HF,NMR,IR spectra,Molecular electrostatic potential |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Dergi ISSN | 1386-1425 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2012 |
| Cilt No | 91 |
| Sayfalar | 136 / 145 |
| Doi Numarası | 10.1016/j.saa.2012.01.027 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.01.027 |
| Atıf Sayıları | |
| WoS | 17 |
| SCOPUS | 15 |
| Google Scholar | 26 |
