Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals

Phys. Chem. Chem. Phys., 2015, 17,31061-31072
DOI: 10.1039/C5CP06004D, Paper

Ting Tan, Xueliang Yang, Yiguang Ju, Emily A. Carter
The unimolecular dissociation and isomerization kinetics of the three methyl propanoate (MP) radicals, CH₃CH₂C([double bond, length as m-dash]O)O[C dot]H₂ (MP-m), CH₃[C dot]HC([double bond, length as m-dash]O)OCH₃ (MP-[small alpha]), and [C dot]H₂CH₂C([double bond, length as m-dash]O)OCH₃ (MP-[small beta]), are theoretically investigated using high-level ab initio methods and the Rice-Ramsperger-Kassel-Marcus (RRKM)/master equation (ME) theory.
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