Leibniz Institute for Catalysis

Computing shear viscosities from molecular dynamics simulations: Comparing the OrthoBoXY approach with the Green–Kubo method

We calculated shear viscosities of 15 molecular liquids from equilibrium molecular dynamics simulations using the OrthoBoXY approach and compared them to viscosities calculated via the Green–Kubo method. Data from both methods agree reasonably well. We discuss how to avoid pitfal...

Hydroalkylation and hydroacylation of trifluoromethyl olefins by N-centered direct hydrogen atom transfer photocatalysis

The selective functionalization of trifluoromethyl olefins, while keeping the essential trifluoroalkyl moiety intact, remains a synthetic challenge. In this study, we report the use of an acridinium amidate as a direct hydrogen atom transfer (d-HAT) photocatalyst for the mild and...