Theoretical Investigation of Spectroscopic, Electronic and Thermodynamic Properties of [2-Methoxy-4-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl)-azomethinphenyl] Acetate Molecule

Abstract

Firstly, [2-Methoxy-4-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl)-azomethinphenyl] acetate molecule was optimized by using Density Functional Theory (DFT/B3LYP) and Hatree Fock (HF/ B3LYP) methods. Then, from this the most stable structure of the optimized molecule the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), bond lengths, bond angles, mulliken charges, ELUMO-EHOMO energy gap (ΔEg), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moments and thermodynamic properties were calculated with B3LYP/631G (d) and HF/631G (d) basis sets. Otherwise, the veda4f program was used in defining IR data, which were theoretically calculated. Experimental data obtained from the literature. The experimental and the calculated theoretical values were compared. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to DFT and HF method are formed using theoretical infrared spectrum. Finally, 1H-NMR and 13C-NMR isotropic shift values were calculated with the method of GIAO using the program package Gaussian G09. Experimental and theoretical values of the investigated molecule were inserted into the graphic according to equation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with a regression coefficient of a and b constants.