Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H)H(P(CH)).

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.