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

Abstract

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, 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 (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.

Keywords

• Phenoxyacetic acide
• Hyperpolarizability
• Theoretical.

References

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