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Author(s):   Leonardo, T.; Baptista, L.; da Silva, E.C.; Arbilla, G.
Title:   Theoretical Study of the Addition of OH Radicals to trans-Geraniol-(3,7-dimethylocta-2, 6-dien-1-ol), 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   5468 - 5477
Year:   2010
Reference type:   Journal article
Squib:   2010LEO/BAP5468-5477

Reaction:   (CH3)2C=CHCH2CH2C(O)CH3 + ·OH → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   4.29x10-12 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. Individual addition product channels were analyzed. Rate constants were calculated using data obtained at the BH&HLYP/cc-pVDZ and MPW1K/cc-pVDZ levels of theory. The quoted value is for the MPW1K/cc-pVDZ level.

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