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.
|Journal||Journal of Molecular Structure|
|Publication status||Published - 10 Nov 1998|
- Free-radical cyclization
- Molecular mechanics
- Transition state modelling