How hexafluoroisopropanol solvent promotes Diels–Alder cycloadditions: ab initio metadynamics simulations

Abstract

The solvent effects in Diels–Alder cycloadditions were studied by using ab initio molecular dynamics simulations with explicit molecular treatments for both substrates and solvents. Energy decomposition analysis was used to investigate the role of H-bonding networks of hexafluoroisopropanol solvent in promoting both reactivity and regioselectivity.