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Investigation of Theoretical and Experimentical Properties of 2-[3-(n-Propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-Phenoxyacetic Acide    
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 the present study, 2-[3-(n-propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311+G(d,p) basis set. Firstly, IR data of the compound were calculated in gas phase by using of 6-311+G(d,p) 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. Then,1 H-NMR and13 C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. Experimental data were obtained from the literature. 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, electronic transitions, total static dipol moment (μ), the mean polarizability (<α>), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (<β>), electronegativity, hardness, molecular electrostatic potential maps (MEP), and Mulliken charges of 2-[3-(n-propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide have been investigated by using B3LYP level with the 6-311+G(d,p) basis set.
Anahtar Kelimeler
Hyperpolarizability | Phenoxyacetic acide | Theoretical
Makale Türü Özgün Makale
Makale Alt Türü Diğer hakemli uluslarası dergilerde yayımlanan tam makale
Dergi Adı The Eurasia Proceedings of Science Technology Engineering and Mathematics
Dergi ISSN 2602-3199
Dergi Tarandığı Indeksler Scientific Indexing Services
Makale Dili İngilizce
Basım Tarihi 12-2021
Cilt No 15
Sayı 1
Sayfalar 1 / 9
Doi Numarası 10.55549/epstem.1052141
Makale Linki https://dergipark.org.tr/tr/pub/epstem/issue/67850/1052141