| Yazarlar (3) |
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Hakan Tahtacı
Karabük Üniversitesi, Türkiye |
|
Mustafa Er
Karabük Üniversitesi, Türkiye |
| Özet |
| In this work, a single crystal of 5-(2-chloro-6-fluorobenzylthio)-1,3,4-thiadiazol-2-aminecontaining thiadiazole ring was synthesized. The structure of the synthesized crystal was confirmed by 1H-NMR, 13C-NMR and X-ray analysis techniques. Theoretical calculations have been made in order to support experimental results. In this, the geometric parameters of the compound were optimized by the density functional theory(DFT) B3LYP/6-31G(d) method using the gaussian 09 packet program and structural parameters (bond angles, bond lengths and dihedral angles), 1H- and 13C-NMR spectra and frontier molecular orbitals (HOMO-LUMO) of the single crystal have been calculatedtheoretically. Finally, the molecular doking simulation was carried out to inhibit the 2WQY receptor target structure for inhibitor activity study of the synthesized single crystal. |
| Anahtar Kelimeler |
| Bildiri Türü | Tebliğ/Bildiri |
| Bildiri Alt Türü | Özet Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) |
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum |
| Bildiri Dili | Türkçe |
| Kongre Adı | 3. International Symposium on Multidisciplinary Studies |
| Kongre Tarihi | 10-11-2017 / 11-11-2017 |
| Basıldığı Ülke | |
| Basıldığı Şehir |
