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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.

PMID: 31697300 (view PubMed database entry)
DOI: 10.1039/c9cp03776d (read at publisher's website )

Marco Lauricella, Letizia Chiodo, Giovanni Ciccotti, Alberto Albinati,

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.

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(45):25247-25257]

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