Investigation of theoretical properties of 1-Acetyl-3-(p-methylbenzyl)-4-(3-methyl-2- thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule

Abstract

In this study, firstly, 1-acetyl-3-(p-methylbenzyl)-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol -5-one molecule was optimized by using the B3LYP/DFT631G (d) and HF/631G (d) basis sets. Then, the veda4f program was used in defining of IR data theoretically. IR (infrared) vibrational frequencie values with two different basis sets of molecule was calculated in gas phase and multiplied by adjustment scale factors. Infrared spectra of molecule according to these values obtained were formed. Furthermore, 1H-NMR and 13C-NMR isotropic shift values were calculated by GIAO method. Experimental and theoretical values of analyzed 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 regression coefficient of a and b constants. Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, ELUMO-EHOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.