Theoretical Investigation of Biogenic Hydrocarbon Oxidation

Since isoprene is emitted from vegetation only during daylight hours, the reaction with OH is expected to be the dominant tropospheric removal pathway. The 

FIGURE 10.2 Mechanistic diagram of OH-initiated isoprene oxidation detailed reaction pathways and major products. 

FIGURE 10.3 Schennatic potential energy surfaces for the inter-conversions of OH-isoprene adduct reactions calculated at the CCSD(T)/6-311G(d,p)//B3LYP/6-31G(d,p) level of theory. 

FIGURE 10.5 Mechanistic representation of the ring-closure reactions for the -hydroxy-peroxy radicals arising from the OH-isoprene reactions. 

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