A DFT study on substituents, solvent, and temperature effect and mechanism of Diels-Alder reaction of hexafluoro-2-butyne with furan.

The reaction was theoretically investigated using B3LYP hybrid functional with 6-311 + G(d,p) basis sets, in gas phase and under different solvent conditions like water, acetonitrile, and THF. The transition state structures of the adduct were optimized at the lower basis set B3LYP/6-31 + G(d,p) as well as at the higher basis set B3LYP/6-311 + G(d,p) level. The changes in Gibbs energy (∆G) for the formation of products at different temperatures and in various solvents have been calculated at B3LYP/6-311 + G(d,p) level.