TY - JOUR
T1 - Enthalpies of formation of isoprene's major oxidation byproducts
AU - Ochando-Pardo, Montserrat
AU - Nebot-Gil, Ignacio
AU - González-Lafont, Àngels
AU - Lluch, José M.
PY - 2005/6/30
Y1 - 2005/6/30
N2 - The theoretical enthalpies of formation (ΔfH298.15) of methyl vinyl ketone (MVK, CH2CHC(O)CH3), methacrolein (MACR, CH 2C(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. © 2005 Elsevier B.V. All rights reserved.
AB - The theoretical enthalpies of formation (ΔfH298.15) of methyl vinyl ketone (MVK, CH2CHC(O)CH3), methacrolein (MACR, CH 2C(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. © 2005 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.cplett.2005.04.105
DO - 10.1016/j.cplett.2005.04.105
M3 - Article
SN - 0009-2614
VL - 409
SP - 255
EP - 259
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -