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A Study on Theoretical and Experimentical Spectroscopic Properties 1-Methyl-3-benzyl-4-(3-ethoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one   
Yazarlar (4)
Gül Özdemir
Türkiye
Doç. Dr. Murat BEYTUR Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye
Osman Üçüncü
Gümüşhane Üniversitesi, Türkiye
Prof. Dr. Haydar YÜKSEK Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye
Devamını Göster
Özet
In this study, theoretically spectral values of 1-methyl-3-benzyl-4-(3-ethoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one were calculated and these values were compared with experimental values and obtained conclusions were evaluated. For this purpose, firstly, 1-methyl-3-benzyl-4-(3-ethoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d,p) and HF/6-311G(d,p) basis set. 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated using Gaussian G09W program package in gas phase and in DMSO solvent. Theoretically and experimentally values were plotted according to δ exp=a. δ calc. + b, Eq. a and b constants regression coefficients with a standard error values were found using the Sigma plot program. Theoretically calculated IR values of this 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 scale factors and the values obtained according to B3LYP and HF methods are formed using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. UV-vis values in ethanol were calculated. In addition, bond angles, bond lengths, 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 both methods. The calculated and experimental results were exhibited a very good agreement.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Diğer hakemli ulusal dergilerde yayınlanan tam makale
Dergi Adı Kafkas Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Dergi ISSN 2587-2389
Makale Dili Türkçe
Basım Tarihi 12-2013
Cilt No 6
Sayfalar 1 / 16
BM Sürdürülebilir Kalkınma Amaçları
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