Magnetic Field Effect on the Oxidation of Unsaturated Compounds by Molecular Oxygen

A quantum-chemical analysis of the effect a constant magnetic field on radical formation in processes chain oxidation organic compounds by molecular oxygen is presented. The calculation total electronic energies and thermodynamic functions involved reactions was performed density functional method with hybrid exchange-correlation Becke, Lee, Yang Parr DFT B3LYP/6-311G** using NWChem software package. individual stages associated evolution pairs. It assumed that dipole–dipole interaction pair not averaged diffusion radicals should be taken into account. To large extent, (MFE) value influenced ratio between relaxation time oscillatory-excited state (tvib) inter-combination transitions (tst). Although developed technique refers to liquid-phase reactions, it can used study MFE for biologically significant multiphase systems, such as micelles, liposomes membranes.