A MNDO SCF-MO theoretical study of the mechanism of [1,2] migrations in free radicals as a model for coenzyme B12 mediated rearrangement reactions
- 1 January 1983
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 11,p. 625-627
- https://doi.org/10.1039/c39830000625
Abstract
MNDO SCF-MO calculations predict that [1,2] radical migrations that are that are thought to occur in coenzyme B12 mediated rearrangements can proceed by three distinct mechanistic pathways:–CH(NH2)Co2H by dissociation–recombination in 1,2 diols by stepwise migration of a protonated OH group via an intermediate π-allyl compelx, and acyl groups by either a concerted migration or dissociation recombination; X = SiH3, CHO, CN, and CS2H are predicted to be good migrating groups in such reactions.Keywords
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