A DFT study on the decomposition of semiperacetals

The decomposition of symmetric semiperacetals obtained from aldehydes and hydrogen peroxide leading to carboxylic acids and dihydrogen is reinvestigated by means of DFT calculations.

DFT calculations provide strong evidence that the evolution of hydrogen from mixtures of aldehydes and hydrogen peroxide proceeds via a concerted mechanism. Figure optionsDownload as PowerPoint slide