sigma Metathesis as a Critical Step for the Transition Metal Catalyzed Formation of Formic Aeid from CO_2 and H_2? An Ab Initio Investigation

摘要

The homogeneous catalytic hydrogenation of carbon dioxide into formic acid has been the subject of recent experimental studies, and hydridorhodium (I) complexes have been shown to be very efficient catalysts. It is generally believed that the catalytic cycle starts with the CO_2 insertion into the metal-hydrogen bond, a process that is well understood, experimentally and theoreticall. The subsequent steps are more speculative.