Fig 1.tif (502.96 kB)

The geometries and energies of PIC’s and ISO’s conformers.

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posted on 2017-01-09, 19:11 authored by Yang Lu, AiHua Wang, Peng Shi, Hui Zhang

The structures were fully optimized at M05-2X/6-311++G(d,p) level of theory, in water solution.

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A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals

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reaction mechanisms HAT mechanism PIC stilbene compounds piceatannol SPLET RAF mechanism sequential proton loss electron transfer electron transfer antioxidant activity Theoretical Study reaction channels DFT ISO scavenge Isorhapontigenin Scavenging Nitric Oxide adduct formation Nitrogen Dioxide Radicals hydrogen atom transfer water solution Antioxidant Activity

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