Sascha Gehrke, a PhD student of the <link internal-link internal link in current>International Max Planck Research School IMPRS-RECHARGE has recently published together with Dr. Oldamur Hollóczki (<link https: www.chemie.uni-bonn.de pctc mulliken-center external-link-new-window internal link in current>Mulliken Center for Theoretical Chemistry, University of Bonn) in the Wiley journal <link https: onlinelibrary.wiley.com journal external-link-new-window internal link in current>Chemistry-A European Journal and was invited to highlight his research by designing the front page of the issue.
In the article entitled: <link https: onlinelibrary.wiley.com doi abs chem.201802286 external-link-new-window internal link in current>Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization, the researchers use molecular dynamics simulations to show that the exchange of hydrogen bond partners at the active centre of N-heterocyclic carbenes can take place in two different ways. Less basic carbene therefore follow a dissociative path with a free carbene species. This means that the bond to the old partner first separates before a bond is formed with a new partner, which means that the carbene is temporarily unbound in the solution. Basic carbenes, on the other hand, prefer an associative route with a three-body arrangement in which the carbene forms two hydrogen bonds with different partners simultaneously. The results require a re-evaluation of the concept underlying the interpretation of H/D exchange experiments, i.e. experiments based on the exchange of the hydrogen atom at the active centre for a deuterium atom. The change of the hydrogen bond partner investigated in the article is assumed to be a speed-determining step. Furthermore, the results open up new perspectives for the development and optimization of organocatalyst systems.
After the recent publication (<link https: onlinelibrary.wiley.com doi abs cssc.201800436 external-link-new-window internal link in current>How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems) of another highlighted article, in a Special Issue: Interfacing Theory and Experiment, of ChemSusChem by Sascha Gehrke in cooperation with Johannes Ingenmey and Prof. Barbara Kirchner, this article is already the second cover contribution of this student to a Wiley magazine in the last months.
More about the highlighted research can be found in the original publications:
Gehrke, S., Hollóczki, O. (2018). Hydrogen Bonding of N‐Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization, Chem. Eur. J. 24(45), 11594-11604. <link https: onlinelibrary.wiley.com doi abs chem.201802286 external-link-new-window internal link in current>
doi.org/10.1002/chem.201802286
Ingenmey, J., Gehrke, S., Kirchner, B. (2018). How to harvest Grotthuss diffusion in protic ionic liquid electrolyte systems. ChemSusChem 11(12), 1900-1910. <link https: onlinelibrary.wiley.com doi abs cssc.201800436 external-link-new-window internal link in current>