Bristol University, Bristol, UK

A DFT Study of the Hexene Hydrogenation Catalysed by the Complex RuH(CO)(Cl)(PCy3): Monophosphine vs Diphosphine Paths

A DFT study of hexene hydrogenation catalysed by the RuH(CO)(Cl)(PCy3)2 complex is presented. The investigation explores the feasibility of two different mechanisms: the first exploits a single phosphine complex and the second uses a two phosphines complex. The energy barriers involving a hydrogen transfer have a ten kcal.mol-1 higher than the one ...