The geometries and energies of PIC’s and ISO’s conformers.
figureposted 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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reaction mechanismsHAT mechanismPICstilbene compounds piceatannolSPLETRAF mechanismsequential proton loss electron transferelectron transferantioxidant activityTheoretical Studyreaction channelsDFTISO scavengeIsorhapontigenin Scavenging Nitric Oxideadduct formationNitrogen Dioxide Radicalshydrogen atom transferwater solutionAntioxidant Activity