A QUANTUM-CHEMICAL STUDY OF OXIDATION OF OLEFINS WITH NITRO COMPOUNDS IN SINGLET AND TRIPLET STATES
The photooxidation reaction of propylene with nitrous acid in singlet and triplet states has been modeled by the uB3Lyp/6-31(g) method using the software package Gaussian03w. Oxidation transition states of the substance have been obtained by the QST2 and QST3 methods. Activation energies for each transformation phase have been calculated. The results are confirmed by the presence of one imaginary frequency, as well as by the recovery procedure using the intrinsic reaction coordinate (IRC) method.