Enthalpies of formation of isoprene's major oxidation byproducts

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Àngels González-Lafont, José M. Lluch

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)255-259
JournalChemical Physics Letters
Volume409
Issue number4-6
DOIs
Publication statusPublished - 30 Jun 2005

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