✦ LIBER ✦
Possibility of proton passage through all metal aromatic Al42− ring in HAl4−
✍ Scribed by Priyadarshi Satpati
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 187 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
We report theoretical investigations on HAl in which the proton can move through the Al ring similar to umbrella inversion. The potential energy for the motion is a double well, with an activation barrier of 4.45 kcal/mol. We find that excitation to v = 6 vibrational levels should lead to easy passage of H^+^ through the ring. After considering the tunnelling effect, inversion rate at 298 K is calculated using transition state theory and is found to be 1.3 × 10^10^/s^−1^. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011