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Updated: Jan 19, 2026
Reaction Mechanisms: Elementary Reaction, Molecularity, Order
The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction
Stephanie A Grimmel1, Markus Reiher
1Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland. markus.reiher@phys.chem.ethz.ch.
Abstract:
We discuss the possibility of exploiting local minima of the molecular electrostatic potential for locating protonation sites in molecules in a fully automated manner. We implement and apply this concept to exploring the mechanism of proton reduction catalyzed by a hydrogenase model complex [Orthaber et al., Dalton Trans., 2014, 43, 4537]. A large number of distinct structures arising already in the early stages of the hydrogen evolution mechanism demonstrates the need for reliable, automated algorithms for the thorough analysis of catalytic processes.
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