Issue 27, 2006
From the journal:

Physical Chemistry Chemical Physics

Experimental and theoretical study of the reaction of OH radical with sabinene

N. Carrasco,a   M. T. Rayez,*b   J. C. Rayezb  and  J. F. Doussina  

* Corresponding authors

a Laboratoire Interuniversitaire des Systèmes Atmosphériques, UMR 7583 CNRS/Université Paris 7/Université Paris, 1261 av du Général de Gaulle, Créteil Cédex, France

b Laboratoire de Physicochimie Moléculaire, UMR 5803 CNRS/Université Bordeaux 1, Talence Cedex, France
E-mail: mt.rayez@lpcm.u-bordeaux1.fr
Fax: (33) 5 40 00 66 45

Abstract

The gas phase sabinene + OH reaction is studied both experimentally and theoretically. Product yields from the reaction of sabinene with OH radicals have been measured in the absence of NOx in the UCC chamber (Cork, Ireland) and in the presence of NOx in the LISA chamber. Three primary carbonyl compounds were observed and quantified: acetone in [(24 ± 6)%], formaldehyde in [(25 ± 6)%] and sabinaketone in [(20 ± 6)%]. The simultaneous quantification of these compounds is one of the major results of this work. The mechanism of product formation for this reaction has been studied using the quantum chemical DFT-B3LYP (6-31G(d,p) method. According to these calculations, the H-atom abstraction channel from sabinene by OH in the initial oxidation step may be taken into account to explain the acetone production. Sabinaketone and formaldehyde are mainly products of the addition channels of OH on the –C[double bond, length as m-dash]CH2 double bond of sabinene. This is the first theoretical work on the title reaction.

Graphical abstract: Experimental and theoretical study of the reaction of OH radical with sabinene

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Article information

DOI
https://doi.org/10.1039/B604489A
Article type
Paper
Submitted
28 Mar 2006
Accepted
01 Jun 2006
First published
13 Jun 2006

Phys. Chem. Chem. Phys., 2006,8, 3211-3217

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Experimental and theoretical study of the reaction of OH radical with sabinene

N. Carrasco, M. T. Rayez, J. C. Rayez and J. F. Doussin, Phys. Chem. Chem. Phys., 2006, 8, 3211 DOI: 10.1039/B604489A

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