The combination of NMR, DFT based ab initio molecular dynamics (AIMD) and total neutron scattering aided by EPSR simulations provide a new method for understand the factors responsible for the stabilisation of catalytic reaction intermediates. This combination of techniques are the only experimental procedure to obtain information on the role of water in catalytic reactions in water catalyzed by metal complexes. Water ruthenium complexes are promising compounds to catalyze the hydrogenation of CO2 in water and the information on how water molecules could be around the catalyst could be of great value for understanding and optimizing the catalytic process as well as to desing new ones such as the reaction of the ruthenium complex [RuCp(PTA)2(H2O)]+ (PTA = adamantanephosphine) in presence of CO2 and H2, which is proposed to be studied.