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Interfacial Domain Formation Enhances Electrochemical Synthesis
Oldamur Hollóczki1, Roberto Macchieraldo1, Barbara Gleede2
1Mulliken Center for Theoretical Chemistry , University of Bonn , Beringstrasse 4+6 , D-53115 Bonn , Germany.
The Journal of Physical Chemistry Letters
|February 26, 2019
Summary
Fluoroalcohol-alcohol solvents enhance electroorganic coupling reactions by optimizing substrate interactions and electronic structures. This solvent-controlled approach improves reaction efficiency and selectivity, with potential applications in catalysis.
Area of Science:
- Electroorganic Chemistry
- Physical Chemistry
- Materials Science
Background:
- Controlling efficiency and selectivity in electroorganic C,C coupling reactions is crucial for synthetic chemistry.
- Solvent effects play a significant role in mediating reaction pathways and outcomes.
Purpose of the Study:
- To investigate the role of fluoroalcohol-alcohol mixture solvents in controlling the electroorganic C,C coupling of phenols.
- To elucidate the molecular mechanisms underlying solvent-induced efficiency and selectivity using computational methods.
Main Methods:
- Classical molecular dynamics simulations.
- Static density functional theory (DFT) calculations.
- Simulations of the electrolyte-electrode interface.
Main Results:
- Solvents interact with substrates, modulating the electronic structure of phenoxyl radical intermediates for enhanced efficiency and selectivity.
- Substrate adsorption on diamond surfaces minimizes repulsive fluorous-lipophilic interactions and maximizes attractive lipophilic-lipophilic interactions.
- Hydrogen bonding between solvent and substrate is retained, contributing to reaction efficiency.
Conclusions:
- Solvent-controlled interactions, including hydrogen bonding and mesoscopic structure, are key to achieving high efficiency and selectivity in electroorganic coupling.
- The principles identified are applicable beyond electrochemistry, potentially enhancing other heterogeneous processes like catalysis.
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