The Investigation of Molecular and Spectroscopic Properties of 3-Ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Compound Using B3LYP and HF Basis Sets
Yazarlar (2)
Prof. 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 | Caucasian Journal of Science | ||
| Dergi ISSN | 2148-6840 | ||
| Dergi Tarandığı Indeksler | Citefactor, sobiad, Türkiye Atıf Dizini, Google Scholar | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2019 |
| Cilt / Sayı / Sayfa | 6 / 2 / 200–215 | DOI | – |
| Makale Linki | https://dergipark.org.tr/tr/pub/cjo/issue/51152/659653 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, we reported a combined experimental and theoretical study on 3-ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by 1H and 13C NMR and FT-IR spectra. The molecular geometry, gauge including atomic orbital (GIAO), 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 Sigma Plot program with regression coefficient of a and b constants. Also, the calculated IR data of compound were calculated in gas phase by using of 6-31G(d) basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. 1H and 13C NMR chemical shift values, vibrational frequencies and HOMO-LUMO analyses properties, Mulliken’s atomic charges, dipole moment and total energy of the title compound in the ground state were investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-31G(d) basic set. Obtained results indicate that there is a good agreement between the experimental and theoretical data. |
| Anahtar Kelimeler |
