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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2
Marco Lauricella1, Letizia Chiodo2, Giovanni Ciccotti3
1Istituto per le Applicazioni del Calcolo IAC-CNR, Via dei Taurini 19, 00185, Rome, Italy.
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.
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