Istituto per le Applicazioni del Calcolo IAC-CNR, Via dei Taurini 19, 00185, Rome, Italy.
Department of Engineering, Campus Bio-Medico University of Rome, Via Álvaro del Portillo 21, 00128, Rome, Italy.
Phys Chem Chem Phys. 2019 Dec 7;21(45):25247-25257. doi: 10.1039/c9cp03776d. Epub 2019 Nov 7.
The dihydrogen complex Ru(H)H(P(CH)) has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H/H exchange. We have characterized the free energy landscape associated with the H atoms positional exchange around the Ru centre. From the free energy landscape, we have been able to estimate a barrier of 6 kcal mol for the H/H exchange process. We have also observed a trihydrogen intermediate as a passing state along some of the possible reaction pathways.
通过从头算加速分子动力学，我们研究了二氢配合物 Ru(H)H(P(CH))，以阐明 H 配体的动力学和 H/H 交换的可能反应途径。我们已经描述了与 Ru 中心周围 H 原子位置交换相关的自由能景观。从自由能景观中，我们能够估计 H/H 交换过程的能垒为 6 kcal mol。我们还观察到在一些可能的反应途径中，三氢中间体是一个过渡态。
