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

Authors : Gül KOTAN, Bedrettin SAVAŞ, Haydar YÜKSEK
Pages : 1-10
Doi:10.32571/ijct.474279
View : 31 | Download : 9
Publication Date : 2019-06-28
Article Type : Research Paper
Abstract :In this study, firstly, 1-acetyl- 3-insert ignore into journalissuearticles values( p - methylbenzyl);-4-insert ignore into journalissuearticles values( 3- methyl-2- thienyl methylene amino );-4,5-dihydro-1 H -1,2,4-triazol -5- one molecule was optimized by using the B3LYP/DFT631G insert ignore into journalissuearticles values(d); and HF/631G insert ignore into journalissuearticles values(d); basis sets. Then, the veda4f program was used in defining of IR data theoretically. IR insert ignore into journalissuearticles values(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, 1 H-NMR and 13 C-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, E LUMO -E HOMO energy gap insert ignore into journalissuearticles values(ΔE);, electronegativity insert ignore into journalissuearticles values(χ);, electron affinity insert ignore into journalissuearticles values(A);, global hardness insert ignore into journalissuearticles values(η);, softness insert ignore into journalissuearticles values(σ);, ionization potential insert ignore into journalissuearticles values(I);, total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.
Keywords : Gaussian G09W, Veda4f, HOMO LUMO, GIAO

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