Abstract
We report the results of AM1 semi-empirical electronic structure calculations on a prototype photochemically driven molecular shuttle based on a rotaxane. As inferred experimentally, the ring component of the rotaxane is shown to favor a different position about the shaft component depending on whether the shaft is in the trans or cis conformation. The calculations show that the shuttling action of the cyclodextrin ring is accompanied by the (de)formation of a kink in the shaft.
| Original language | English |
|---|---|
| Pages (from-to) | 281-286 |
| Number of pages | 6 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 491 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - Nov 19 1999 |
Funding
This work was sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, US Department of Energy under contract DE-AC05-96OR22464 with Lockheed–Martain Energy Research Corp. K.S. was supported by an ORAU postdoctoral fellowship and also thanks Dr Rovshan Sadagov for technical assistance. Special thanks are extended to Dr Mike Schmidt for assistance with the newly released delocalized internal coordinate functionality in GAMESS [12] .
| Funders | Funder number |
|---|---|
| Division of Materials Sciences | |
| U.S. Department of Energy | DE-AC05-96OR22464 |
| Basic Energy Sciences | |
| Oak Ridge Associated Universities |
Keywords
- Molecular shuttle
- Rotaxane
- Semi-empirical calculations