Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Acceleration of xenon kick-out exchange in a cryptophane host explained by ab initio simulation
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-28 , DOI: 10.1039/d4cp02378a
Rodolphe Pollet ₁ , Jean-Pierre Dognon ₁ , Patrick Berthault ₁

Affiliation

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.

中文翻译：

从头开始模拟解释加密货币主机中氙气踢出交换的加速

研究了碱性水中氙与anti -cryptophane-222-(OCH ₂ COOH) _{6 的}简并交换。该反应包括一个氙原子侵入容纳另一个氙的空腔，以及后者从笼中逸出到达水溶液。根据蓝月系综方法进行了一系列约束从头算分子动力学模拟，以重建环境温度下简并交换反应的自由能曲线。除了估计反应的自由能势垒高度之外，轨迹分析还提供了有关其机制及其过渡态性质的详细信息，其中两个 Xe 原子由于适度的限制效应而通过强色散力相互作用。

更新日期：2024-08-28

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南