Mechanism of C-H Activation by Diron Methane Monooxygenases: Quantum Chemical Studies

摘要

A variety of plausible mechanisms for methane hydroxylation in methane monooxygenases (MMO) have been tested by high-level quantum chemical methods on model systems with simple ligands chosen on the basis of the MMO crystal structure and the available biophysical data. One pathway survives the present level of tests in having intermediates with plausible energies and structures and a low-energy transition state for C-H abstraction.