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Ab Initio Metadynamics Simulations of Hexafluoroisopropanol Solvent Effects: Synergistic Role of Solvent H‐Bonding Networks and Solvent‐Solute C−H/π Interactions.
- Source :
-
Chemistry - A European Journal . 3/22/2023, Vol. 29 Issue 17, p1-8. 8p. - Publication Year :
- 2023
-
Abstract
- The solvent effects in Friedel–Crafts cycloalkylation of epoxides and Cope rearrangement of aldimines were investigated by using ab initio molecular dynamics simulations. Explicit molecular treatments were applied for both reactants and solvents. The reaction mechanisms were elucidated via free energy calculations based on metadynamics simulations. The results reveal that both reactions proceed in a concerted fashion. Key solvent‐substrate interactions are identified from the structures of transition states with explicit solvent molecules. The remarkable promotion effect of hexafluoroisopropanol solvent is ascribed to the synergistic effect of H‐bonding networks and C−H/π interactions with substrates. [ABSTRACT FROM AUTHOR]
- Subjects :
- *MOLECULAR dynamics
*ALKYLATION
*SOLVENTS
*ALDIMINES
Subjects
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 29
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 162644921
- Full Text :
- https://doi.org/10.1002/chem.202203879