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The Electrostatic Potential as a Descriptor for the Protonation Propensity in Automated Exploration of Reaction Mechanisms

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 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.

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Publication details

The article was received on 03 May 2019, accepted on 12 Jun 2019 and first published on 12 Jun 2019


Article type: Paper
DOI: 10.1039/C9FD00061E
Faraday Discuss., 2019, Accepted Manuscript
  • Open access: Creative Commons BY-NC license
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    The Electrostatic Potential as a Descriptor for the Protonation Propensity in Automated Exploration of Reaction Mechanisms

    S. Grimmel and M. Reiher, Faraday Discuss., 2019, Accepted Manuscript , DOI: 10.1039/C9FD00061E

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