Abstract
The structure, energetics and vibrational force field of calix[4]arene (CA) are calculated for the chiral equilibrium configuration and the symmetric transition state for coherent quadruple proton transfer. The corresponding proton and deuteron tunneling splittings are evaluated with the instanton approach. The calculated zero-point proton tunneling splitting is compared with data reported for low-temperature NMR relaxometry experiments.
| Original language | English |
|---|---|
| Pages (from-to) | 627-632 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 343 |
| Issue number | 5-6 |
| DOIs | |
| Publication status | Published - 2001 Aug 10 |
| Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry