@article{article_363772, title={Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures}, journal={Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, volume={19}, pages={89–104}, year={2017}, DOI={10.25092/baunfbed.363772}, author={Eryılmaz, Serpil and Gül, Melek and İnkaya, Ersin}, keywords={İzoforan, spektral analiz, YFT, antioksidan aktivite}, abstract={<p class="MsoNormal" style="text-align:justify;"> <i> <span lang="en-gb" style="font-size:10pt;" xml:lang="en-gb">In
this study, the structural properties of isophorone derivatives with
π-conjugation obtained by aldol reactions have characterized by spectral
analyses such as FT-IR, <sup>1 </sup>H-NMR, and <sup>13 </sup>C-NMR.  The compounds have optimized using Density
Functional Theory (DFT/B3LYP) method with 6-311G(d,p) basis set in the ground
state and the geometric parameters have compared with the results obtained by
X-ray Single Crystal diffraction technique. 
Also, the spectral results have examined along with calculated
vibrational frequencies, <sup>1 </sup>H-NMR, <sup>13 </sup>C-NMR chemical shift
values. To get information about the chemical stability of the compounds, some
of the structure parameters (ionization potential, electron affinity, electronegativity,
chemical hardness-softness, etc.) have been studied at the same theoretical
level. </span> </i> <span lang="en-gb" style="font-size:10pt;" xml:lang="en-gb"> <i>Also, NLO properties </i> <i>and </i> <i>antioxidant
activities of the compounds have investigated by using DPPH free radical
scavenging, reducing power and metal chelating methods. </i> </span> <span lang="en-gb" style="font-size:10pt;" xml:lang="en-gb"> </span> <i> <span lang="en-gb" style="font-size:10pt;" xml:lang="en-gb">Spectral and
theoretical results are compatible with each other. </span> </i> </p> <p> <i> </i> </p> <i> </i>}, number={3}, publisher={Balıkesir Üniversitesi}