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 carbo xylation followed by hydration, bond-breaking and inversion of configu ration at C2 has been mapped as a set of transition structures with in termediary species. A 3-carbon molecular model was used to represent f unctionally relevant parts of Rubisco's substrate, D-ribulose 1,5-bisp hosphate. The Hartree-Fock type calculations were carried out at an ab initio 6-31G* basis set level, An alternative description of catalys is is proposed. (C) 1997 Elsevier Science B.V.