Issue 36, 2024

Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation

Abstract

The degenerate exchange involving xenon and anti-cryptophane-222-(OCH2COOH)6 in basic water is studied. The reaction consists of the intrusion of a xenon atom into a cavity hosting another xenon and the escape of the latter from the cage to reach the aqueous solution. A series of constrained ab initio molecular dynamics simulations were performed according to the Blue Moon ensemble method to reconstruct the free-energy profile for the degenerate exchange reaction at ambient temperature. In addition to the estimation of the free-energy barrier height of the reaction, analysis of the trajectories provides details on its mechanism as well as on the nature of its transition state, where both Xe atoms interact through strong dispersion forces owing to moderate confinement effects.

Graphical abstract: Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation

Supplementary files

Article information

Article type
Communication
Submitted
12 Jun 2024
Accepted
27 Aug 2024
First published
28 Aug 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 23561-23565

Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation

R. Pollet, J. Dognon and P. Berthault, Phys. Chem. Chem. Phys., 2024, 26, 23561 DOI: 10.1039/D4CP02378A

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