Enthalpies of formation of isoprene's major oxidation byproducts

The theoretical enthalpies of formation (ΔfH298.15∘) of methyl vinyl ketone (MVK, CH2CHC(O)CH3), methacrolein (MACR, CH2C(CH3)CHO), and the radical products formed in their corresponding OH radical oxidations have been calculated with DFT (MPW1K/6-31+G(d,p)) and multilevel (MCCM-UT-CCSD(T)//MPW1K/6-31+G(d,p)) methods. The bond dissociation energies (BDE,DH298.150) of the H-atoms that can be abstracted from the MVK and MACR molecules, and the C-O forming bonds of the OH addition products are also calculated. The regioselectivity of the global reaction is discussed in terms of bond strength.