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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)
Doç. Dr. Murat BEYTUR Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye
Prof. Dr. Haydar YÜKSEK Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye
Devamını Göster
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
Makale Türü Özgün Makale
Makale Alt Türü Diğer hakemli uluslarası dergilerde yayınlanan tam makale
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 No 6
Sayı 2
Sayfalar 200 / 215
Makale Linki https://dergipark.org.tr/tr/pub/cjo/issue/51152/659653
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları

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