@article{article_474279, title={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}, journal={International Journal of Chemistry and Technology}, volume={3}, pages={1–10}, year={2019}, DOI={10.32571/ijct.474279}, author={Kotan, Gül and Savaş, Bedrettin and Yüksek, Haydar}, keywords={Gaussian G09W, Veda4f, HOMO-LUMO, GIAO}, abstract={<p class="Default" style="text-align:justify;"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">In this study, firstly,
1-acetyl- <span class="atn">3-( <i>p </i>- </span>methylbenzyl)-4-( </span> <span class="hps"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">3- </span> </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">methyl-2- </span> <span class="hps"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">thienyl </span> </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">methylene </span> <span class="hps"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">amino </span> </span> <span class="atn"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">)-4,5-dihydro-1 <i>H </i>-1,2,4-triazol -5- </span> </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">one <b> </b>molecule was optimized by using the
B3LYP/DFT631G (d) and HF/631G (d) basis sets. </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">Then, </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">the veda4f program was used in defining of IR data theoretically. </span> <span style="font-size:9pt;">IR (infrared) vibrational frequencie values with two
different basis sets of molecule was </span> <span style="font-size:9pt;">calculated in gas phase and multiplied by adjustment scale
factors. Infrared spectra of molecule according to these values obtained were
formed. </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">Furthermore, </span> <span class="hps"> <sup> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">1 </span> </sup> </span> <span class="hps"> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">H-NMR
and <sup>13 </sup>C-NMR isotropic shift values were calculated by GIAO method. </span> </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us">Experimental
and theoretical values of analyzed molecule were inserted into the graphic
according to equation of δ exp = <sub> </sub>a + b. δ calc. The standard error
values were found via SigmaPlot program with regression coefficient of <i> a </i> and <i> b </i> constants. Finally, bond angles, bond lengths, mulliken atomic charges,
HOMO-LUMO energy, E <sub>LUMO </sub>-E <sub>HOMO </sub> 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. </span> </p> <p> </p>}, number={1}, publisher={Rabia ACEMİOĞLU}