The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms
Stephanie A. Grimmel, Markus Reiher · Faraday Discussions · 2019
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.