Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures

Serpil Eryılmaz, Melek Gül, Ersin İnkaya

Öz


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, 1H-NMR, and 13C-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, 1H-NMR, 13C-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. Also, NLO properties and antioxidant activities of the compounds have investigated by using DPPH free radical scavenging, reducing power and metal chelating methods. There is a satisfactory harmony between spectral and theoretical results.


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