Theoretical study of the OH addition to the β-pinene

The initial step of the mechanism of the OH + β-pinene gas-phase reaction was investigated by means of ab initio calculations. Four different possibilities for the OH addition to the double bond are discussed, corresponding to the addition on each C atom of the double bond, and for each one, either...

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Published inChemical physics letters Vol. 391; no. 1; pp. 152 - 156
Main Authors Ramı́rez-Ramı́rez, Vı́ctor M., Peiró-Garcı́a, Julio, Nebot-Gil, Ignacio
Format Journal Article
LanguageEnglish
Published Elsevier B.V 11.06.2004
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Summary:The initial step of the mechanism of the OH + β-pinene gas-phase reaction was investigated by means of ab initio calculations. Four different possibilities for the OH addition to the double bond are discussed, corresponding to the addition on each C atom of the double bond, and for each one, either the syn or anti OH attack to the two methyl groups on the (bi)cyclic molecule. Energy barriers calculated at the QCISD(T)/6-31G(d) level of theory on UMP2/6-31G(d) optimised structures, show that there are preferred orientations for the OH addition under atmospheric conditions of temperature and pressure.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.04.089