Mechanism of the Decay of the CH3CO3 Radical after Energy Exchange with an Excited CH2O Molecule

Аннотация

The spontaneous decay of the CH₃CO₃ radical, which plays an important role in the oxidation reactions of organic compounds (particularly acetaldehyde), is simulated using computer programs for calculating molecular mechanics; Gaussians; the capabilities of the ChemBio 12.0 software package; and the fundamental concepts of quantum mechanics. Simulations allow us to calculate the probabilities of a radical’s activation, the formation of the transition state, and its decay due to energy absorbed from excited molecules of formaldehyde, an intermediate product of the acetaldehyde oxidation. It is shown that the activation stage is a limiting stage of the CH₃CO₃ radical’s decay.