Providing strong carbon-metal (C-M) bonds, N-heterocyclic carbenes (NHCs) recently were introduced as surface modifiers for various applications. Here we report a fluorinated NHC (F-NHC) monolayer chemically bonded to Au with...

A route towards covalent functionalization of chemically inert 2H-MoS2 exploiting sulfur vacancies is explored by means of (TD)DFT and GW/BSE calculations. Functionalization via nitrogen incorporation at sulfur vacancies is shown...

Herein, a regioselective synthesis of indolizino[3,4,5-ab]isoindoles (INIs), a valuable class of heterocycles with interesting luminescence properties, is described using manganese(I)-catalyzed C−H activation. The reported transformation proceeds in a one-step procedure...

ReaxFF reactive force fields have been parametrized for the ground and first excited state of azobenzene and its derivatives. In addition, an extended set of ab initio reference data ensures wide applicability, including to azosystems in complex environments. Based on the optimized force fields, nonadiabatic surface hopping simulations produce photoisomerization quantum yields and decay times of azobenzene, both in the gas-phase and in n-hexane solution, in reasonable agreement with higher level theory and experiment. The simulation of the ring-opening of cyclobutene triggered by the photoisomerization of azobenzene in a macrocycle highlights the advantages of a reactive force field model.

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