6533b7d7fe1ef96bd1268cc2
RESEARCH PRODUCT
Fate of several hydroxyalkyl isoprene radicals: Formation of hydroxycarbonyl compounds
Víctor M. Ramírez-ramírezIgnacio Nebot-gilsubject
chemistry.chemical_compoundchemistryComputational chemistryAb initio quantum chemistry methodsRadicalGeneral Physics and AstronomyMoleculePhysical and Theoretical ChemistryQuantum chemistryIsoprenedescription
Abstract The fate of two hydroxyalkyl radicals derived from the oxidation of isoprene with OH radical, resulting in the formation of two hydroxycarbonyls, was investigated by means of theoretical quantum chemistry methods. All the stationary points were optimised at the UMP2/6-31G(d) level, and high-level ab initio calculations were performed at the QCISD(T)/6-31G(d) level of computation upon MP2 optimised structures in order to refine the energy of the molecules characterised. Our results show that the reaction of hydroxyalkyl radicals with O 2 is a very favoured pathway that explains the formation of the two hydroxycarbonyls optimised.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-05-01 | Chemical Physics Letters |