Quantum-chemical calculation of the electronic-spatial structure of β-oxyethyl-tert-bytylperoxide

摘要

The quantum-chemical calculation of electron-spatial structure of the β-OEP with the optimization of the geometry is performed. The coordinate of homolytic deomposition reaction of -O-O- bond is calculated. It is demonstrated that in reality the coordinate of reaction corresponds to the angle 0° during fragmentation of β-OEP. The activation energy, which was calculated under this angle, is approximated to the experimental value. The participation of the metals with the variable degree of oxidation is confirmed experimentally.