THEORETICAL-STUDY ON THE THERMODYNAMICS OF THE ELIMINATION OF FORMIC-ACID IN THE LAST STEP OF THE HYDROGENATION OF CO2 CATALYZED BY RHODIUMCOMPLEXES IN THE GAS-PHASE AND SUPERCRITICAL CO2

How coordination of a CO2 molecule can assist in the release of HCOOH from the [P2Rh(HCOOH)] complex in the last step of the hydrogenation o f CO2 catalyzed by rhodium complexes has been investigated by density functional methods. The effect of a supercritical CO2 solution has bee n included using the polarizable continuum method. It has been found t hat the presence of a CO2 molecule in the model of the active site fav ors the thermodynamics of the HCOOH dissociation from the [P2Rh(HCOOH) ] species.