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

Year 2019, Volume: 3 Issue: 1, 1 - 10, 28.06.2019

Gül Kotan , Bedrettin Savaş , Haydar Yüksek

https://doi.org/10.32571/ijct.474279

Cited By: 1

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, E_LUMO-E_HOMO 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.

Keywords

Gaussian G09W, Veda4f, HOMO-LUMO, GIAO

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