Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5- dihydro-1H-1,2,4-triazol-5-one
Yazarlar (3)
Dr. Öğr. Üyesi Fevzi AYTEMİZ Kafkas Üniversitesi, Türkiye
Doç. Dr. Murat BEYTUR Kafkas Üniversitesi, Türkiye
Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye
| Bildiri Türü |
Tebliğ/Bildiri
|
Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| DOI Numarası | 10.55549/epstem.1222658 | ||
| Kongre Adı | International Conference on Basic Sciences and Technology (ICBAST) | ||
| Kongre Tarihi | 16-11-2022 / | ||
| Basıldığı Ülke | Türkiye | Basıldığı Şehir | Antalya |
| Bildiri Linki | https://www.2022.icbast.net/ | ||
| UAK Araştırma Alanları |
Organik Kimya
Nanoteknoloji
Teorik Kimya
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| Özet |
| 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values. |
| Anahtar Kelimeler |
| 1.2.4-Triazol-5-one | B3LYP | B3PW91 | Gaussian 09W | GIAO |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |