Fig. 4: Structural information of the catalyst and a proposed mechanism.
From: Ambient methane functionalization initiated by electrochemical oxidation of a vanadium (V)-oxo dimer
a Possible isomeric structures of 1 and their relative energetics based on DFT calculations. b, c Normalized intensity of V K-edge X-ray absorption near-edge structure (XANES) (b) and extended X-ray absorption fine structure (EXAFS) (c) for 1 (solid red), V2O5 (dashed blue), and metallic V (dashed yellow). d Calculated coordination number (C.N.) and the distance (R) away from V atom based on EXAFS results. e Calculated frontier orbitals involved in the TLS and the proposed transition state of C–H activation step. HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital. *Designated when considering spin–orbital coupling, equivalent to singly occupied molecular orbital (SOMO) in restricted formalism.
