Quantum Chemical Calculations of 3-Benzyl-4-(3-Ethoxy-2-(4-Toluenesulfonlyoxy)-Benzlyideneamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-One
Yazarlar (4)
Dr. Öğr. Üyesi Songül BOY Kafkas Üniversitesi, Türkiye
Doç. Dr. Gül KOTAN Kafkas Üniversitesi, Türkiye
Prof. Dr. Murat BEYTUR Kafkas Üniversitesi, Türkiye
Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
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| Dergi Adı | The Eurasia Proceedings of Science, Technology, Engineering & Mathematics | ||
| Dergi ISSN | 2602-3199 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | Scientific Indexing Services | ||
| Makale Dili | Türkçe | Basım Tarihi | 12-2022 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 21-12-2022 |
| Cilt / Sayı / Sayfa | 20 / 0 / 10–20 | DOI | 10.55549/epstem.1219822 |
| Makale Linki | http://dx.doi.org/10.55549/epstem.1219822 | ||
| UAK Araştırma Alanları |
Organik Kimya
Nanoteknoloji
Teorik Kimya
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| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |