6533b834fe1ef96bd129d429

RESEARCH PRODUCT

Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene

Víctor M. Ramírez-ramírezIgnacio Nebot-gil

subject

chemistry.chemical_classificationReaction mechanismCrystallographyTemperature and pressureD limoneneDouble bondchemistryStereochemistryGroup (periodic table)Ab initio quantum chemistry methodsGeneral Physics and AstronomyPhysical and Theoretical ChemistryRing (chemistry)

description

Abstract The initial step of the d-limonene + OH gas-phase reaction mechanism was investigated by means of ab initio calculations. We have considered eight different possibilities for the OH addition, corresponding to the two C–C double bonds, the two C atoms of each double bond, and the syn or anti orientation, with respect to the isopropenyl group (endocyclic attack) or the ring cycle (exocyclic attack). Activation energies calculated at the QCISD(T)/6-31G(d)//UMP2/6-31G(d) level, show that there are preferred orientations for the OH addition under atmospheric conditions of temperature and pressure.

yearjournalcountryeditionlanguage
2005-06-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2005.04.100