Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577843 | Chemical Physics Letters | 2005 | 5 Pages |
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 O2 is a very favoured pathway that explains the formation of the two hydroxycarbonyls optimised.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
VÃctor M. RamÃrez-RamÃrez, Ignacio Nebot-Gil,