Przemysl Chemiczny, Vol.86, No.4, 337-339, 2007
Use of a quantum chemistry method for determination of the geometry and energy of reacting molecules, products and transition state exemplified by oxidation of propylene to propylene oxide
The quantum chemical DFTB3LYP/631G* method was used for calcn. of energy and transition state parameters of the oxidn. of propylene to propylene oxide in presence of a heterogeneous catalyst activated with H2O2. The geometry of reacting mots. and energetic profile of the reaction were taken into consideration. The exoergic nature of the reaction (43.83 kcal/mol) was evidenced.