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

X. Grabuleda, C. Jaime

Research output: Contribution to journalArticleResearchpeer-review

25 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)9635-9643
JournalJournal of Organic Chemistry
Volume63
Issue number26
DOIs
Publication statusPublished - 25 Dec 1998

Fingerprint Dive into the research topics of 'Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes'. Together they form a unique fingerprint.

Cite this