Semi-empirical study of a prototype rotaxane-based molecular shuttle

Citation
K. Sohlberg et al., Semi-empirical study of a prototype rotaxane-based molecular shuttle, J MOL ST-TH, 491, 1999, pp. 281-286
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
491
Year of publication
1999
Pages
281 - 286
Database
ISI
SICI code
0166-1280(19991119)491:<281:SSOAPR>2.0.ZU;2-W
Abstract
We report the results of AMI semi-empirical electronic structure calculatio ns on a prototype photochemically driven molecular shuttle based on a rotax ane. As inferred experimentally, the ring component of the rotaxane is show n to favor a different position about the shaft component depending on whet her the shaft is in the trans or cis conformation. The calculations show th at the shuttling action of the cyclodextrin ring is accompanied by the (de) formation of a kink in the shaft. Published by Elsevier Science B.V.