TY  - JOUR
T1  - 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
AU  - Kotan, Gül
AU  - Savaş, Bedrettin
AU  - Yüksek, Haydar
PY  - 2019
DA  - June
DO  - 10.32571/ijct.474279
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 1
EP  - 10
VL  - 3
IS  - 1
LA  - en
AB  - 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 theB3LYP/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 twodifferent basis sets of molecule was calculated in gas phase and multiplied by adjustment scalefactors. Infrared spectra of molecule according to these values obtained wereformed. Furthermore, 1H-NMRand 13C-NMR isotropic shift values were calculated by GIAO method. Experimentaland theoretical values of analyzed molecule were inserted into the graphicaccording to equation of δ exp =a + b. δ calc. The standard errorvalues 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 andthermodynamic properties were calculated with Gaussian 09W program.
KW  - Gaussian G09W
KW  - Veda4f
KW  - HOMO-LUMO
KW  - GIAO
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UR  - https://doi.org/10.32571/ijct.474279
L1  - https://dergipark.org.tr/en/download/article-file/702380
ER  -