Molecular Shuttles. A Computational Study (MM and MD) on the Translational Isomerism in Some [2]Rotaxanes

The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.

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