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Issue 45, 2019
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Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2

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Abstract

The dihydrogen complex Ru(H2)2H2(P(C5H9)3)2 has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H2/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−1 for the H2/H exchange process. We have also observed a trihydrogen intermediate as a passing state along some of the possible reaction pathways.

Graphical abstract: Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2

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Publication details

The article was received on 04 Jul 2019, accepted on 15 Oct 2019 and first published on 15 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP03776D
Phys. Chem. Chem. Phys., 2019,21, 25247-25257

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    Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2

    M. Lauricella, L. Chiodo, G. Ciccotti and A. Albinati, Phys. Chem. Chem. Phys., 2019, 21, 25247
    DOI: 10.1039/C9CP03776D

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