@article{article_557596, title={EXPERIMENTAL (FT-IR, NMR) AND THEORETICAL (B3PW91, B3LYP, HF) ANALYSES OF 2-(3-ETHYL-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ON-4-YL)-AZOMETHINE)-BENZOIC ACID}, journal={Caucasian Journal of Science}, volume={6}, pages={64–75}, year={2019}, author={Kotan, Gül and Yüksek, Haydar}, keywords={B3LYP,HF,Veda4f,HOMO-LUMO}, abstract={<p> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">2-(3-Ethyl-4,5-dihydro-1 <i>H </i>-1,2,4-triazol-5-on-4-yl)-azomethine)-benzoic
acid <b> </b> </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">has been optimized using DFT(B3PW91, B3LYP)/HF methods and 6-311G++(d,p)
basis sets. </span> <span lang="en-us" style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;" xml:lang="en-us">Then, <sup>13 </sup>C-NMR and </span> <sup> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">1 </span> </sup> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">H-NMR  spectral values according to </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">GIAO </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;"> </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">method
were calculated using Gaussian G09W program package in gas phase and in DMSO
solvent. Theoretical and experimental values were plotted according to δ
exp=a+b. d calc. Theoretical spectral values of molecule were calculated and
compared with experimental values. The veda4f program was used i </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">n defining FT-IR data </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">. The standard error values were found via the Sigma plot with
regression coefficient of a and b constants. The vibrational frequency values
of this molecule have been calculated by using 6-311G++(d,p) basis set with DFT(B3PW91,B3LYP)
and HF methods. Then, these values are multiplied with </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">scala factors </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">. </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;"> IR spectrums were drawn with obtained values
according to HF and DFT method </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">. In
addition, </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">the molecular surfaces such as <b>  </b>the
electron spin potantial (ESP), </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">the
molecular electrostatic potential (MEP), the total density, the electron
density, the electrostatic potential </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">of the molecule were
designated. </span> <span class="hps"> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">Also, </span> </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">electronegativity (χ), global hardness (η), softness
(σ), electron affinity (A) and ionization potential (I), highest occupied
molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, E <sub>LUMO </sub>-E <sub>HOMO </sub>
energy gap (ΔE <i>g </i>), </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">the thermodynamics properties (entropy S <sup>0 </sup>, heat capacity CV <sup>0 </sup> and enthalpy H <sup>0 </sup>), </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">bond angles, bond lengths, mulliken atomic
charges, total energy, dipole moments, were calculated with Gaussian 09W
program <span class="hps">on the computer. </span> </span> <span style="font-size:10pt;line-height:115%;font-family:’Times New Roman’, serif;">  </span> <br /> </p>}, number={1}, publisher={Kafkas Üniversitesi}