Density Functional Theory and Ab Initio Hartree-Fock Computational Study of 2-[1-Acetyl-3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-Yl]-Phenoxyacetic Acide

Abstract

In the present theoretical study, the 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by B3PW91 and HF methods 6-311+G (d.p) basis set using the Gaussian G09W program. The molecular structure, HOMO and LUMO energy analysis, electronic transitions, total static dipole moment, the mean polarizability, the anisotropy of the polarizability, the mean first-order hyperpolarizability, electronegativity, chemical hardness, molecular electrostatic potential maps (MEP) and Mulliken charges of 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide molecule have been investigated by using B3PW91 and HF methods with the 6-311+G (d, p) basis set. The calculated IR data of titled compound were calculated in gas phase by using of 6311+G (d, p) basis sets of B3PW91 and HF methods and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3PW91 method. In the identification of calculated IR data was used the veda4f program. 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 δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. In addition, in vitro antioxidant properties of this compound was investigated.

Keywords

• Gaussian
• Schiff base
• B3PW91
• HF
• Spectroscopic
• MEP.

References

1. Beytur, M. & Yüksek, H. (2022). Density functional theory and ab initio hartree-fock computational study 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 30-42.