Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes

X. Grabuleda, C. Jaime

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Resum

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.
Idioma originalAnglès
Pàgines (de-a)9635-9643
RevistaJournal of Organic Chemistry
Volum63
Número26
DOIs
Estat de la publicacióPublicada - 25 de des. 1998

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