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• W2022762542 abstract "Rearrangements involving the phenonium ion were investigated by means of a B3LYP/6-311G(d,p) study in which the effect of solvent has been incorporated by using a PCM solvation model. A rationalization of the whole set of experimental facts reported both in the gas phase and in solution was possible thanks to the characterization of protonated benzocyclobutene as a minimum energy structure and, particularly, to the important preferential stabilization in solution of the TS for the isomerization of the phenonium ion to the alpha-methylbenzyl ion, which reduces the Gibbs energy barrier of 26.6 kcal/mol for this process in the gas phase to a more accessible one of 18.7 kcal/mol in solution." @default.
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• W2022762542 date "2001-05-01" @default.
• W2022762542 modified "2023-09-26" @default.
• W2022762542 title "Rearrangements Involving the Phenonium Ion: A Theoretical Investigation" @default.
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• W2022762542 doi "https://doi.org/10.1021/ja0039132" @default.
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