Thermodynamic aspects of the [3+2] cycloaddition reaction of triphenyl-substituted TACs and the ethyl oleate; explanation of the reaction between triphenyl-substituted TACs and ethyl oleate based on quantum-chemical DFT calculations and spectral data of the starting nitrone

This collection contains data from quantum-chemical calculations that enable the design of isoxazolidine synthesis via the reaction of C,C,N-triphenylnitrone with ethyl oleate. In particular, it includes state-function values (entropy, enthalpy, Gibbs free energy) for the reactant and product states in environments of varying polarity. The work also contains spectroscopic characteristics of triphenylnitrone. Please consult the Readme.txt file for additional information