A study on energy and time description of the catalytic act with the selective energy transfer and impulse oscillation models

We suggest a physical picture of the catalytic act combining together the e nergy transfer and the synchronisation of the best electron density in the reactant and active site as a consecutive sequence of events. Activity and selectivity at molecular level are defined. Geometry requirements seem to b e linked to energy and time requirements. Our proposal for developing new c atalysts at the molecular level is to find the set of most profitable range s of frequencies of the vibrators in an ideal catalytic system, predicted b y combination of the SET and IOM models. In order to transform these result s to a practical catalyst one can use quantum chemistry computation to char acterise vibration modes of real systems for a wide range of variations. Th e shifts of the frequencies resulted from comparison of the calculated with the SET and IOM models frequencies and ones for non-interacting reactant a nd catalytic centre can serve as the base data in choice of the real system s. If, for one such system, the quantum chemistry calculated frequencies ag ree with the ones predicted from SET and IOM, a good catalyst is found. (C) 2001 Elsevier Science B.V. All rights reserved.