Organic based reducing agents. Prediction of oxidation potentials of electron rich radicals from the analysis of AM1 charge density distributions. I

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TypeArticle
Journal titleResearch on chemical intermediates
ISSN0922-6168
Volume19
Issue8
Pages777785; # of pages: 9
AbstractElectrochemical oxidation potentials of methoxy substituted benzyl, 1-naphtylmethyl, phenethyl, diphenylmethyl and cumyl radicals, substituted at the ?-, 2-, 3-, or 4-position have been measured by photomodulation voltammetry. These data are compared to ionization potentials calculated using the AM1 molecular orbital method. Although a plot of the oxidation potentials versus the AM1 ionization potentials is quite scattered, an essentially linear relationship is found for a plot of the relative oxidation potential (i.e. compared to that of the unsubstituted parent radical) and the fraction of charge in the 2pz orbital of the parent cation
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
Identifier10450476
NPARC number12327407
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Record identifierf8b4ef15-e596-4d15-b830-7450ec43f68e
Record created2009-09-10
Record modified2016-05-09
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