Front Cover: Metal‐ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes (14/2021)

Abstract

The spaceship on the cover picture depicts a pincer complex browsing a vast space of different functionalization groups. The spaceship carries the reactive manganese site, whose properties can be tuned by changing the functional groups on the specific “docking sites” of the carrier ligand. Herein we present an automated high-throughput computational study of how ligand functionalization affects the reactivity and catalytic behaviour of metal-ligand cooperative Mn(I) pincer complexes. The study included DFT and DFTB calculations to analyze the stability of different adducts relevant to (de)hydrogenation catalytic chemistry (https://doi.org/10.1002/zaac.202100078).