Thermodynamic aspects of the [3+2] cycloaddition reaction of triphenyl-substituted TACs and the ethyl oleate

The [3+2] cycloaddition reactions of triphenyl-substituted TACs and the ethyl oleate were examined on the basis of the DFT thermodynamic calculations. Free thermodynamic potentials of the reaction, values of the equilibrium constants K and equilibrium degrees were estimated on the basis of results derived from the vibrational analysis. Obtained results were compared with experimental studies on the model reaction with the participation of the C,C,N-triphenylnitrone.