6533b852fe1ef96bd12ab53d

RESEARCH PRODUCT

Theoretical study of the OH addition to the β-pinene

Víctor M. Ramírez-ramírezIgnacio Nebot-gilJulio Peiró-garcía

subject

chemistry.chemical_classificationCrystallographyPinenechemistry.chemical_compoundTemperature and pressurechemistryDouble bondAb initio quantum chemistry methodsComputational chemistryAtomGeneral Physics and AstronomyMoleculePhysical and Theoretical Chemistry

description

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.

yearjournalcountryeditionlanguage
2004-06-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2004.04.089