Abstract
The aim of this study is on the evaluation of the antioxidant activities of the investigated naphthoquinone-urazole hybrids by comparing our theoretical results with experimental results and on the elucidation the antioxidant action mechanisms. For this purpose, quantum chemical calculations were performed at the B3LYP/6-311++G(d,p) level for the investigated naphthoquinone-urazole hybrids and their ionic forms in the gas phase and in water. The solvation effect of water on the antioxidant activity was examined using the conductor–like polarizable continuum model (C-PCM) at the same level of theory. The antioxidant action mechanisms for the investigated naphthoquinone-urazole hybrids were assessed thermodynamically by several physicochemical parameters.
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