| Yazarlar (4) |
Dr. Öğr. Üyesi Songül BOY
Kafkas Üniversitesi, Türkiye |
Doç. Dr. Gül KOTAN
Kafkas Üniversitesi, Türkiye |
Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye |
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye |
| Özet |
| In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p) basis set. The molecule’s structural parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity, rotation constants, entropy, total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (δEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra of molecul were formed according to obtained these values. The all spectroscopic and structural data of compounds were calculated by using 6-31G(d, p) basis set with density functional method (DFT/B3LYP) and compared with experimental values. |
| Anahtar Kelimeler |
| 4, 5-Dihydro-1H-1, 2, 4-triazol-5-one | 6-31G(d, p) | DFT | Gaussian 09W |
| Bildiri Türü | Tebliğ/Bildiri |
| Bildiri Alt Türü | Tam Metin Olarak Yayımlanan Tebliğ (Uluslararası Kongre/Sempozyum) |
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum |
| Bildiri Dili | İngilizce |
| Kongre Adı | International Conference on Basic Sciences and Technology (ICBAST) |
| Kongre Tarihi | 16-11-2022 / 19-11-2022 |
| Basıldığı Ülke | Türkiye |
| Basıldığı Şehir | Antalya |
| Atıf Sayıları |
