Transition structures of carbon dioxide fixation, hydration and C2 inversion for a model of Rubisco catalyzed reaction

Using a model enediol intermediate, a reaction mechanism for the carboxylation followed by hydration, bond-breaking and inversion of configuration at C2 has been mapped as a set of transition structures with intermediary species. A 3-carbon molecular model was used to represent functionally relevant parts of Rubiscoʹs substrate, D-ribulose 1,5-bisphosphate. The Hartree-Fock type calculations were carried out an ab initio 6-31G∗∗ basis set level. An alternative description of catalysis is proposed.