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

08 July 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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)). The aggressive reactivity pattern of 1 far exceeds even metalloenzymes such as sMMOs in activating inert substrates such as methane, setting a stage for new generation biomimic catalysts


methane activation
high-spin iron(IV)-oxo
DFT calculations
cucurbit[5]uril FeIV=O species

Supplementary materials

Supplementary information
Contains computational details, structural data, and spin density plots and other relevant literature


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