Quantum chemical study on α-acrolein radicals association reactions with 3O2

Document Type

Conference Proceeding

Publication Date

1-1-2016

Abstract

Acrolein, α, β-unsaturated (acrylic) aldehyde, is one of the simplest multifunctional molecules, containing both an alkene and an aldehyde group. Acrolein is an atmospheric pollutant formed from the photochemical oxidation of the anthropogenic VOC 1,3-butadiene, and from polymer degradation. It also serves as a model compound for methacrolein (MACR) and methyl vinyl ketone (MVK), in modeling and understanding the oxidation products of the biogenic VOC isoprene. Acrolein is also a product from biological and numerous combustion oxidation processes. A new lower energy conformer of the secondary acrolein vinyl radial (CH2=C•-CHO) with a linear structure, compared to the common bent structure, has been identified by our calculations related to the thermochemistry this α-acrolein vinyl radical,. The association reaction of α-acrolein radical with molecular oxygen to form a peroxy radical shows reactions to stabilization, chain branching to alkoxy radical plus oxygen are studied at CBS-QB3 and CBS-APNO level of calculation. Well-depth is determined as 53 kcal mol-1 for α-acrolein radical association with 3O2 Chain branching of the R•+ O2 to RO• + O is an important reaction pathway in the α-acrolein radical oxidation.

Identifier

84971507154 (Scopus)

Publication Title

2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute Essci 2016

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