The Electrostatic Potential as a Descriptor for the Protonation Propensity in Automated Exploration of Reaction Mechanisms
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 explore 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 early stages of the hydrogenation mechanism demonstrates the need for reliable, automated algorithms for the thorough analysis of catalytic processes.
- This article is part of the themed collection: Mechanistic processes in organometallic chemistry