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• W2011939488 abstract "The phenyl-shift reaction for the β-radical of phenethyl phenyl ether (PhCH2ĊHOPh, β-PPE) is an integral step in the pyrolysis of PPE, which is a model compound for the β-O-4 linkage in lignin. We investigated the influence of natural occurring substituents (hydroxy, methoxy) on the reaction rate by calculating relative rate constants using density functional theory in combination with transition state theory, including anharmonic correction for low-frequency modes. The phenyl-shift reaction proceeds through an oxaspiro[2.5]octadienyl radical intermediate and the overall rate constants were computed invoking the steady-state approximation (its validity was confirmed). Substituents on the phenethyl ring have only little influence on the rate constants. If a methoxy substituent is located in the para position of the phenyl ring adjacent to the ether oxygen, the energies of the intermediate and second transition state are lowered, but the overall rate constant is not significantly altered. This is a consequence of the dominating first transition from reactant to intermediate in the overall rate constant. In contrast, o- and di-o-methoxy substituents significantly accelerate the phenyl-migration rate compared to β-PPE." @default.
• W2011939488 created "2016-06-24" @default.
• W2011939488 creator A5006418039 @default.
• W2011939488 creator A5035907789 @default.
• W2011939488 date "2011-03-07" @default.
• W2011939488 modified "2023-09-27" @default.
• W2011939488 title "Kinetic Analysis of the Phenyl-Shift Reaction in β-O-4 Lignin Model Compounds: A Computational Study" @default.
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• W2011939488 doi "https://doi.org/10.1021/jo2000385" @default.
• W2011939488 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21381723" @default.
• W2011939488 hasPublicationYear "2011" @default.
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