THEORETICAL MODELLING OF PROPANE PARTIAL OXIDATION OVER TITANIUM SILICALITES

摘要

The calculations performed give a general information about the reaction scheme for heterolytic alkane oxidation with H_2O_2/TS-1 catalytic system. The structures and energies of the reaction intermediates are found and suggestions about the mechanism of peroxide activation and cyclic model of the catalytic transformation are presented. However, this is just beginning of the exploration of problem - the main question about the reaction mechanism has to be solved by following the reaction path between structures II-III-IV. It is worth performing such calculations with extended basis set and unrestricted method in order to catch weaker interactions and eventual radical formation. Of course, this is connected with much more computer time and power.