The first analysis of the steric control of the 6-exo free-radical cyclization of acyclic sugar derivatives - MM3 transition state modelling

X. Sánchez-Ruiz, C. Jaime, J. Marco-Contelles

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Abstract

The MM2-transition state modelling methodology was applied to the radical cyclization of acyclic sugar derivatives under the MM3 force field. Computational results help to quantitatively explain experimental data, and suggest that cyclizations are mostly controlled by steric interactions, whereas stereoelectronic effects have a low effect, but do tune the final products ratio.
Original languageEnglish
Pages (from-to)209-218
JournalJournal of Molecular Structure
Volume471
Issue number1-3
DOIs
Publication statusPublished - 10 Nov 1998

Keywords

  • Free-radical cyclization
  • Molecular mechanics
  • Transition state modelling

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