Predicting organic hydrogen atom transfer rate constants using the Marcus cross relation
نویسندگان
چکیده
منابع مشابه
Predicting organic hydrogen atom transfer rate constants using the Marcus cross relation.
Chemical reactions that involve net hydrogen atom transfer (HAT) are ubiquitous in chemistry and biology, from the action of antioxidants to industrial and metalloenzyme catalysis. This report develops and validates a procedure to predict rate constants for HAT reactions of oxyl radicals (RO(*)) in various media. Our procedure uses the Marcus cross relation (CR) and includes adjustments for sol...
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The Marcus cross relation provides a tool to calculate cross rates from the corresponding identity rates and the equilibrium constant. Assumptions made in deriving the Marcus cross relation and conclusions which can be drawn from agreement or disagreement between experimental and calculated cross rates are discussed. For a small variation in identity rate constants agreement between experimenta...
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The oxidation of phenols by HFeO4(-) proceeds via a hydrogen atom transfer (HAT) mechanism, as evidenced by a large deuterium isotope effect and a linear correlation between the log(rate constant) and bond dissociation free energy (BDFE) of phenols. The Marcus cross relation has been applied to predict the rate constant of HAT from hydroquinone to HFeO4(-).
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2010
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.0910347107