Abstract

AbstractDFT calculations provide strong evidence that the evolution of hydrogen from mixtures of aldehydes and hydrogen peroxide proceeds by a concerted mechanism. The electronic influence of a series of substituents is correlated with the enthalpies of activation and reaction, and the calculated isotope effect of the reaction is compared with experimentally obtained data. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

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