Hydrocarbon Oxidation Depth: H2O2/Cu2Cl4·2DMG/CH3CN System

The oxidation of hydrocarbons different structures under the same conditions is an important stage in study chemical properties both themselves and catalysts. In a 50% H2O2/Cu2Cl4·2DMG/CH3CN system, where DMG dimethylglyoxime (Butane-2,3-dione dioxime), at 50 °C or similar conditions, we oxidized eleven RH structures: mono-, bi- tri-cyclic, framework aromatic. To compare composition products these hydrocarbons, introduced new quantitative characteristic, “distributive depth D(O), %” showed effectiveness its application. adiabatic ionization potentials (AIP) vertical (VIP) molecules related were calculated using DFT method B3LYP/TZVPP level theory for comparison with experimental values correlation D(O). calculations AIP made oxidant, solvent, DMG, compounds products. It shown that component X, which determines mechanism AIP(Exp) ≥ AIP(X) = 8.55 ± 0.03 eV, trans-DMG molecule. Firstly theoretically estimated AIP(trans-DMG) 8.53 eV AIP(cis-DMG) 8.27 eV.