Okovytyy S. Quantum-chemical investigation of reaction mechanisms of the epoxy ring formation and opening

The objects are mechanisms of forming and cleaving of epoxidic ring in the row of alicyclic compounds. Aim: developing of approaches for investigation of mechanisms of olefins epoxidation reaction and transformation of epoxides with nucleophilic reagents, establishment of stereo- and regiochemical particularities of reactions. Меthods: multiconfiguration selfconsistent field, Hartre-Fock, Meller-Plesset, density functional, AM1, PM3 approaches. Results: establishment of biradical mechanism of olefins with peroxyacids reaction, developing of model for investigation in supermolecular approach of mechanisms of epoxides methanolysis; developing of physically adapted for calculations of magnetic properties of molecules basis sets; establishment of stereochemical composition of bicyclic olefins epoxidation. Extent of application: introduced on departmrnt of chemistru of DNU. Area of application: organic chemistry.