| Yazarlar (8) |
Metin Koparır
Fırat Üniversitesi, Türkiye |
Öğr. Gör. Dr. Cahit ÖREK
Türkiye |
|
Naci Ömer Alayunt
Uşak Üniversitesi, Türkiye |
|
Akif Evren Parlak
Fırat Üniversitesi, Türkiye |
|
Pelin Koparır
|
|
Kamiran Saraç
Bitlis Eren Üniversitesi, Türkiye |
|
Sevgi Durna Daştan
Cumhuriyet Üniversitesi, Türkiye |
|
Nevin Çankaya
Uşak Üniversitesi, Türkiye |
| Özet |
| This work presents the characterization of 4-benzyl-3-(2-hydroxyphenyl)-1H-1, 2, 4-triazole-5 (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, p) basis set. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by using B3LYP/6‒31G (d, p) method with respect to the selected torsion angle, which was varied from–180 to+ 180 in steps of 10. 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. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Diğer hakemli uluslarası dergilerde yayınlanan tam makale |
| Dergi Adı | Communications in Computational Chemistry |
| Dergi ISSN | 2305-7076 |
| Makale Dili | İngilizce |
| Basım Tarihi | 08-2013 |
| Cilt No | 1 |
| Sayı | 3 |
| Sayfalar | 244 / 268 |
| Makale Linki | http://www.global-sci.org/cicc/volumes/v1n3/pdf/13-244.pdf |
