Possibility of proton passage through all metal aromatic Al 42- ring in HAl4-

Priyadarshi Satpati (1)

1 BIOC - Laboratoire de Biochimie de l'Ecole polytechnique

We report theoretical investigations on HAl 4- in which the proton can move through the Al 42- 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 × 1010/s-1. © 2010 Wiley Periodicals, Inc.

Domaines: Biochimie, Biologie Moléculaire

Priyadarshi Satpati. Possibility of proton passage through all metal aromatic Al 42- ring in HAl4-. International Journal of Quantum Chemistry, 2011, 111 (14), pp.3816. ⟨10.1002/qua.22932⟩. ⟨hal-00764858⟩