| Yazarlar (3) |
Dr. Öğr. Üyesi Fevzi AYTEMİZ
Kafkas Üniversitesi, Türkiye |
Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye |
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye |
| Özet |
| In this study, theoretically spectral values of 2-(3-methyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d, p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d, p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement. |
| Anahtar Kelimeler |
| 1.2.4-Triazol-5-one | B3LYP | Dihedral | Gaussian 09W | GIAO |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Diğer hakemli uluslarası dergilerde yayımlanan tam makale |
| Dergi Adı | The Eurasia Proceedings of Science, Technology, Engineering & Mathematics |
| Dergi ISSN | 2602-3199 |
| Dergi Tarandığı Indeksler | Scientific Indexing Services |
| Makale Dili | Türkçe |
| Basım Tarihi | 12-2022 |
| Cilt No | 20 |
| Sayı | 1 |
| Sayfalar | 66 / 76 |
| Doi Numarası | 10.55549/epstem.1222644 |
| Makale Linki | http://dx.doi.org/10.55549/epstem.1222644 |
| Atıf Sayıları |
