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A DFT study on the decomposition of semiperacetals

Authors
Journal
Journal of Molecular Catalysis A Chemical
1381-1169
Publisher
Elsevier
Publication Date
Volume
251
Identifiers
DOI: 10.1016/j.molcata.2006.02.017
Keywords
  • Peroxides
  • Dft Calculations
  • Hydrogen
  • Electrocyclic Reactions

Abstract

Graphical abstract DFT calculations provide strong evidence that the evolution of hydrogen from mixtures of aldehydes and hydrogen peroxide proceeds via a concerted mechanism.

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