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Title: Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals
Journal: Atmos. Environ.
Volume: 243
Page(s):
Year: 2020
Reference type: Journal article
Squib: 2020WAN/WAN117870
Reaction:
Acenaphthene + ·OH → 4,5-dihydro-4-hydroxy-acenaphthen-5-yl
Reaction order:
2
Temperature:
298
K
Rate expression:
2.2x10-12 [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 product channels were analyzed. Rate constant was calculated using transition state theory. Potential energy surfaces of subsequent atmospheric reactions of the product were studied and rate constants were calculated using transition state theory. M06-2X//M06-2X and ROCBS-QB3//M06-2X quantum chemical methods were used. The quoted value was obtained using the latter method.
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