| Issue |
J. Chim. Phys.
Volume 87, 1990
|
|
|---|---|---|
| Page(s) | 1695 - 1700 | |
| DOI | https://doi.org/10.1051/jcp/1990871695 | |
| Published online | 29 May 2017 | |
J. Chim. Phys., Vol. 87 (1990), pp. 1695–1700
Exploration of reaction paths for the interconversion of conformers of calix [4] arenes using MMP2
CNRS, UA 805, BAT 305, 308*, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France.
MMP2 calculations have been carried out to calculate the energies of activation for the interconversion of the p-isopropylcalix[4]arene conformers. They show that most of the barrier to inversion is to disrupt the circular hydrogen bonding.
Résumé
Les énergies d'activation pour l'interconversion du p-isopropyl-calix[4]arene ont été calculées par la méthode MMP2. Elles montrent que la contribution la plus importante à la barrière est la rupture des liaisons hydrogène.
© Elsevier, Paris, 1990