Reactivity of the ethyl oleate in the [3+2] cycloaddition to arylonitrile N-oxide: a reexamination; explanation of the reaction between arylonitrile N-oxide and ethyl oleate based on DFT quantum chemical calculations.

This collection contains data from quantum-chemical calculations that enable the design of isoxazoline synthesis via the reaction of arylonitrile N-oxides with ethyl oleate. In particular, it includes state-function values (entropy, enthalpy, Gibbs free energy) for the reactant, transition, and product states in a solvent environment, as well as fundamental geometric parameters of these structures. Please consult the Readme.txt file for additional information.