How hexafluoroisopropanol solvent promotes Diels-Alder cycloadditions: metadynamics simulations

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. Ab initio molecular dynamics simulations under explicit solvent environments were performed to investigate the remarkable promotion effect of hexafluoroisopropanol (HFIP) solvent in Diels-Alder cycloadditions.