Molecular shuttles. A computational study (MM and MD) on the translationalisomerism in some [2]rotaxanes

Authors
Grabuleda, X Jaime, C
Citation
X. Grabuleda et C. Jaime, Molecular shuttles. A computational study (MM and MD) on the translationalisomerism in some [2]rotaxanes, J ORG CHEM, 63(26), 1998, pp. 9635-9643
Citations number
61
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
00223263 → ACNP
Volume
63
Issue
26
Year of publication
1998
Pages
9635 - 9643
Database
ISI
SICI code
0022-3263(199812)63:26<9635:MSACS(>2.0.ZU;2-N
Abstract
The translational isomerism experimentally observed in some [2]rotaxanes ha s been studied and modeled by means of molecular mechanics and molecular dy namics calculations using Allinger's MM3 force field and MM3*, the implemen ted version of MM3 for MacroModel. A reasonable agreement between the compu ted and experimental values for translational barriers has been obtained. T ranslational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.