We applied RRKM-Master Equation methods to investigate cis-trans isomerization of chemically activated 1-methylallyl radical as a prototype for allylic radicals formed in alkene and biodiesel combustion and modeled in, e.g., CHEMKIN. The extent of isomerization depends heavily on the ratio of the densities of states (DOS) of the isomers, which change dramatically depending on which quantum chemical method is used, hindered rotor treatments of the methyl torsion (hd), and the inclusion of anharmonicity with the hindered rotor (anh-hd). 

Chemically activated cis-trans isomerization of 1-methylallyl: Reliability of theory for calculating the ratio of density of states of the isomers

243rd National Meeting (2012)

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