Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials

The electronic properties of Fischer carbenes [Mo(CO)(5-n)(L-n){C(Y)Ar}] (n = 1-2, Ar = aryl group) can be tuned by changing the metal environment and their carbene substituents. The effect of substituting the carbonyl ligands of the carbenes, in the presence of Y = OEt, NH2 or NHCy as heteroatom substituent, on the redox potential and electronic properties of a series of experimentally known Mo carbenes has been examined using density functional theory methods, to get theoretical ways of predicting the experimental 1e(-) reduction (M-) and the 2e(-) oxidation potential. Several experimental redox potentials - theoretically calculated descriptor relationships were obtained that can be used to predict the reduction and the oxidation potential of the Mo Fischer carbene complexes. (C) 2021 The Electrochemical Society (ECS). Published on behalf of ECS by IOP Publishing Limited.

Automated summary

The electronic properties of Fischer carbenes can be tuned by changing the metal environment and their carbene substituents. Density functional theory methods are used to predict the experimental 1e(-) reduction and the 2e(-) oxidation potential of Mo carbenes. Experimental redox potentials - theoretically calculated descriptor relationships were obtained for predicting reduction and oxidation potential of the Mo Fischer carbene complexes.