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
| Makale Türü |
Özgün Makale
(Diğer hakemli uluslarası dergilerde yayınlanan tam makale)
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| Dergi Adı | The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM) | ||
| Dergi ISSN | 2602-3199 | ||
| Dergi Tarandığı Indeksler | Scientific Indexing Services, Google Scholar | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2022 |
| Cilt / Sayı / Sayfa | 20 / 0 / 103–111 | DOI | 10.55549/epstem.1222658 |
| Makale Linki | http://www.epstem.net/en/download/article-file/2846310 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |