The article focuses on kinetics of initiated oxidation of benzyl alcohol by Me-complexes with various substituents in imine component of the ligand. Comparative analysis with kinetics data of initiated oxidation of cyclohexylamine has been carried out. Quantum-chemical computations of αoxybenzyl- and α-aminecyclohexyl peroxide radicals with determination of charges on the atoms, dipole moments and spin densities has been performed. Positions, form and energy of frontier molecular orbitals (highest occupied molecular orbital and lowest unoccupied molecular orbital) have been determined. The most challenging compound for further analysis and optimization of its structural features has been selected by the results of study of acute toxicity of synthesized Ме-complexes.