Characterisation of Green-Tea Radical Scavengers by ALC-MuSR and High-Level Computations

DOI

We propose to characterise selected radical structures of the green-tea anti-oxidant flavenoid EGCG (& selected analogues), by DFT/post-HF computation and ALC-MuSR, towards a synergy between experiment and theory. Theory-derived thermodynamic parameters (H, S, G) as well as geometric and electronic structures, including Bader¿s AIM wavefunction analyses, of neutral EGCG (& analogues) and their H-added systems will help guide the muon-experiments proposed. Strong evidence exists for long-lived radicals (T1/2 = ~20h) generated from H-addition to neutral aromatic compounds of biophysical interest (i.e. peptides); also probable for EGCG. The nature of this pronounced stabilisation is unknown and we look now to aid in its characterisation and compare the results with those of traditional ¿radical scavenging' mechanistic proposals (H-abstraction and Proton Coupled e-transfer).

Identifier
DOI https://doi.org/10.5286/ISIS.E.24080030
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24080030
Provenance
Creator Dr Iain McKenzie; Dr Florian Kargl; Dr Gregory Chasse
Publisher ISIS Neutron and Muon Source
Publication Year 2013
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2010-02-27T00:28:53Z
Temporal Coverage End 2010-03-13T08:11:46Z