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

Authors : Murat BEYTUR, Haydar YUKSEK

Pages : 1-9

Doi:10.55549/epstem.1052141

View : 22 | Download : 6

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :In the present study, 2-[3-insert ignore into journalissuearticles values(n-propyl);-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311+Ginsert ignore into journalissuearticles values(d,p); basis set. Firstly, IR data of the compound were calculated in gas phase by using of 6-311+Ginsert ignore into journalissuearticles values(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, 1H-NMR and 13C-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 insert ignore into journalissuearticles values(μ);, the mean polarizability insert ignore into journalissuearticles values(<α>);, the anisotropy of the polarizability insert ignore into journalissuearticles values(Δα);, the mean first-order hyperpolarizability insert ignore into journalissuearticles values(<β>);, electronegativity insert ignore into journalissuearticles values();, hardness insert ignore into journalissuearticles values();, molecular electrostatic potential maps insert ignore into journalissuearticles values(MEP);, and Mulliken charges of 2-[3-insert ignore into journalissuearticles values(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+Ginsert ignore into journalissuearticles values(d,p); basis set.
Keywords : Phenoxyacetic acide, Hyperpolarizability, Theoretical