A Six-Coordinate High-Spin FeIV=O Species of Cucurbit[5]uril: A Highly Potent Catalyst for C-H Hydroxylation of Methane

DFT and ab initio DLPNO-CCSD(T) calculations predict a stable S =2 six-coordinate FeIV=O species with cucurbit[5]uril (CB[5]) as a ligand ([(CB[5])FeIV=O(H2O)]2+(1)). A strong oxidising capability of 1 far exceeds even metalloenzymes such as sMMOs in activating inert substrates such as methane, setting a stage for new generation biomimic catalysts.