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

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

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 promoti...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2023-05, Vol.25 (21), p.14695-14699
Hauptverfasser: Zhao, Xia, Hu, Xinmin, Lv, Xiangying, Wu, Yan-Bo, Bu, Yuxiang, Lu, Gang
Format: Artikel
Sprache:eng
Schlagworte:
Molecular dynamics
Regioselectivity
Solvent effect
Solvents
Substrates
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Zusammenfassung: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01021j