A six-coordinate high-spin FeIVO species of cucurbit[5]uril: a highly potent catalyst for C–H hydroxylation of methane, if synthesised. Issue 100 (2nd December 2021)

• Record Type: Journal Article
• Authors: Kumar, Ravi; Sundararajan, Mahesh; Rajaraman, Gopalan
• Is Part Of: Chemical communications. Volume 57:Issue 100(2021)
• Page Start: 13760
• Page End: 13763
• Publication Date: 2021-12-02
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d1cc06391j
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : In silico design predicts an S = 2 high-spin Fe IV O species with a cucurbit[5]uril ligand with unprecedented reactivity. Abstract : DFT and ab initio DLPNO-CCSD(T) calculations predict a stable S = 2 six-coordinate Fe IV O species with cucurbit[5]uril (CB[5]) as a ligand ([(CB[5])Fe IV O(H2 O)] 2+ (1 )). The strong oxidising capability of 1 far exceeds even that of metalloenzymes such as sMMOs in activating inert substrates such as methane, setting the stage for a new generation of biomimetic catalysts.