Group 6 Metal Complexes as Electrocatalysts of CO₂ Reduction: Strong Substituent Control of the Reduction Path of [Mo(η³-allyl)(CO)₂(x,x′-dimethyl-2,2′-bipyridine)(NCS)] (x = 4–6)

A series of complexes [Mo(η3-allyl)(CO)2)(x,x′-dmbipy)(NCS)] (dmbipy = dimethyl-2,2′-bipyridine; x = 4–6) have been synthesized and their electrochemical reduction investigated using combined cyclic voltammetry (CV) and variable-temperature spectroelectrochemistry (IR/UV-vis SEC) in tetrahydrofuran (THF) and butyronitrile (PrCN), at gold and platinum electrodes. The experimental results, strongly supported by density functional theory (DFT)...