| Yazarlar (2) |
Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye |
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye |
| Özet |
| In this study, 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311G+(d,p) and HF/6-311G+(d,p) basis sets. Firstly, calculated IR data of compound were calculated in gas phase by using of 6-311G+(d,p) basis sets of B3LYP and HF methods and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP and HF methods. Experimental IR values and theoretical values were compared. In the identification of calculated IR data was used the veda4f program. Also,1H-NMR and13C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. Experimental and theoretical 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. Furthermore, molecular structure, HOMO and LUMO energy analysis, total static dipol moment (μ), the mean polarizability (<α>), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (<β>), electronegativity (X), hardness (n), molecular electrostatic potential maps (MEP) and Mulliken charges of 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide molecule have been investigated by using B3LYP and HF levels with the 6-311G+(d,p) basis set. |
| Anahtar Kelimeler |
| 1,2, 4-Triazol-5-one | Electronegativity HOMO and LUMO | GIAO | Non-Linear Properties |
| Bildiri Türü | Tebliğ/Bildiri |
| Bildiri Alt Türü | Tam Metin Olarak Yayımlanan Tebliğ (Uluslararası Kongre/Sempozyum) |
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum |
| Bildiri Dili | İngilizce |
| Kongre Adı | International Conference on Research in Education Science |
| Kongre Tarihi | 28-04-2019 / 01-05-2019 |
| Basıldığı Ülke | Türkiye |
| Basıldığı Şehir | Çeşme |
