A trispyrazolylborato iron cysteinato complex efficiently mimics the cysteine dioxygenation process: mechanistic insights

Abstract

The O₂ activation process by a CDO biomimetic system has been herein investigated to gain mechanistic details on the unknown reaction mechanism. The outcomes of the DFT study show that the functional model efficiently mimics the enzymatic process, the reaction proceeding with a feasible activation barrier via multistate reactivity patterns.