Interfacial Domain Formation Enhances Electrochemical Synthesis

The Journal of Physical Chemistry Letters
Oldamur HollóczkiBarbara Kirchner

Abstract

The electroorganic C,C coupling of phenols to other aryl components is controlled by the fluoroalcohol-alcohol mixture solvents. Classical molecular dynamics and static density functional theory reveal that both kinds of solvents interact with the substrates, influencing the electronic structure of a phenoxyl radical intermediate in a cooperative manner to achieve maximal efficiency and selectivity. Simulations of the electrolyte-electrode interface showed that the substrates adsorb on the diamond surface in such a way that the repulsive fluorous-lipophilic interactions can be minimized and the attractive lipophilic-lipophilic interplay can be maximized, whereas the advantageous hydrogen bonding with the solvent can be retained. Accordingly, the solvent induces efficiency through the interaction of hydrogen bonding and the structure that controls the mesoscopic separation in these fluids. Since these findings are not specific to electrochemistry, by extending this principle to other heterogeneous processes, e.g., catalysis, their rate, yield, and selectivity can be potentially increased as well.

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Citations

May 18, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Vahideh AlizadehBarbara Kirchner
Apr 2, 2020·Chemistry : a European Journal·Maurice DörrSiegfried R Waldvogel
Jan 17, 2021·Chemistry : a European Journal·Barbara GleedeSiegfried R Waldvogel
Dec 19, 2019·Accounts of Chemical Research·Johannes L RöcklSiegfried R Waldvogel
Nov 26, 2019·Accounts of Chemical Research·Frank Marken, Jay D Wadhawan
Oct 12, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Gwydyon MarchelliBarbara Kirchner

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