How hexafluoroisopropanol solvent promotes Diels–Alder cycloadditions:<i>ab initio</i>metadynamics simulations
Xia Zhao, Xinmin Hu, Xiangying Lv, Yan‐Bo Wu, Yuxiang Bu, Gang Lü
Abstract
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.
Topics & Concepts
MetadynamicsAb initioComputational chemistryDiels–Alder reactionChemistrySolventAb initio quantum chemistry methodsSolvent effectsOrganic chemistryCatalysisMolecular dynamicsMoleculeOrganic Chemistry Cycloaddition ReactionsAdvanced Chemical Physics StudiesAsymmetric Synthesis and Catalysis