The solvent effects in Diels-Alder cycloadditions were studied by using 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.
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| http://dx.doi.org/10.1039/d3cp01021j | DOI Listing |
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