The Mechanism of the Photochemical Oxidation of Substrates of Different Nature by Nitro Compounds

Using quantum-chemical methods we studied the mechanism of the photochemical oxidation of epoxy olefins by nitro compounds. It was first found the structure of the corresponding transition states. DFT / 6-31g + (d) and DFT / 6311 + g (d) methods were used to study the reaction of sulfur oxides (II, IV) with nitro compounds in the ground and excited states. It was first made an assumption that the transition states containing nitroso oxide fragment were formed in the course of the photochemical oxidation of various substrates by nitro compounds in the excited states. The nitroso compounds photochemical oxidation by nitro compounds in the excited states were studied by experimental and theoretical methods. By means of CASSCF method we determined the opportunity of the singlet triplet transition involvement in the reactions with nitroso oxides participation. It was shown proximity of the S0 and T2 levels.