The role of solvent in the mechanism of protonation of benzene and ethylene
- 1 January 1981
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 4,p. 708-712
- https://doi.org/10.1039/p29810000708
Abstract
The hypersurfaces for protonation of benzene and ethylene by H+ and H3O+ species have been studied by means of the MINDO/3 method. Proton solvation reduces the heat of the exothermic reactions, and changes their mechanism. Electrophilic attack is accompanied by desolvation of the proton with this process beginning late in the reaction, the transition state having been passed long before.Keywords
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