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Although natural polyphenols have attracted extended attention as antioxidants, there is only limited information available on their structure-activity relationship (SAR). In addition, while often having significant antioxidant activity, amino group-containing compounds have only been sporadically studied. Often, the complex structure makes studying the individual contribution of aromatic OH or NH...
Structural and energetic features of a series of 15 diarylhydrazone derivatives were studied via density functional theory (DFT) in order to identify the key features that most likely contribute to their antioxidant effect. Theoretical calculations were carried out at the B3LYP/6-31G(d,p) level. The calculated physicochemical parameters included the ionization potential, N-H dissociation enthalpy,...
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