Spectroscopic, Electronic and Non-Linear Properties of 2-[3-Phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic Acide

Authors : Murat BEYTUR, Haydar YUKSEK

Pages : 162-170

View : 18 | Download : 6

Publication Date : 2019-07-25

Article Type : Research Paper

Abstract :In this study, 2-[3-phenyl-4,5-dihydro-1 H -1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311G+insert ignore into journalissuearticles values(d,p); and HF/6-311G+insert ignore into journalissuearticles values(d,p); basis sets. Firstly , calculated IR data of compound were calculated in gas phase by using of 6-311G+insert ignore into journalissuearticles values(d,p); basis sets of B3LYP and HF methods and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP and HF methods. Experimental IR values and theoretical values were compared. In the identification of calculated IR data was used the veda4f program. Also, 1 H-NMR and 13 C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. 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, 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( c );, hardness insert ignore into journalissuearticles values( h );, molecular electrostatic potential maps insert ignore into journalissuearticles values(MEP); and Mulliken charges of 2-[3-phenyl-4,5-dihydro-1 H -1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide molecule have been investigated by using B3LYP and HF levels with the 6-311G+insert ignore into journalissuearticles values(d,p); basis set.  
Keywords : 1, 2, 4 Triazol 5 one, GIAO, Non Linear Properties, Electronegativity HOMO and LUMO