Theoretical Investigation on the Reaction Mechanism of Two Branched Aldehydes with Hydrogen Atoms: 2- and 3-Methyl-1-Butanal

However, the presence of aldoxy functional groups in 3M1Bal weakened the C-H bond strength of adjacent H atoms and accelerated the H-abstraction reaction at this reaction site. In the reaction between 2M1Bal with H atoms, although the H atom attached to aldehydes is weakened, the presence of multiple functional groups on adjacent <i>α</i>-C atoms further reduces the dissociation energy of the C-H bond at this site. These differences lead to significant variations in the kinetic characteristics of the H-abstraction reactions for the two aldehydes.

This study is expected to provide a valuable reference for the H-abstraction kinetics of branched-chain aldehydes and the establishment of a reliable fuel combustion kinetic model, especially the hydrogen mixed combustion reaction system.</p>