A QUANTUM-CHEMICAL STUDY OF OXIDATION OF OLEFINS WITH NITRO COMPOUNDS IN SINGLET AND TRIPLET STATES |
| 6 | |
| 2011 |
| scientific article | 541.143/.144.8 | ||
| 121-126 | quantum-chemical modeling, UB3LYP/6-31(g) method, propylene oxide, olefins, singlet state, triplet state, activation energy, Gaussian03w |
| 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. |
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