| Yazarlar |
Metin Koparır
Fırat Üniversitesi, Türkiye |
Öğr. Gör. Dr. Cahit ÖREK
Kastamonu Üniversitesi, Türkiye |
|
Pelin Koparır
|
|
Kamiran Saraç
Bitlis Eren Üniversitesi, Türkiye |
| 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 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 greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities. © 2012 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione | Biological effects | DFT | IR spectra | NMR |
| 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 | 03-2013 |
| Cilt No | 105 |
| Sayı | 1 |
| Sayfalar | 522 / 531 |
| Doi Numarası | 10.1016/j.saa.2012.12.052 |
| Makale Linki | http://dx.doi.org/10.1016/j.saa.2012.12.052 |
