The E₂ state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H₂ Evolution.

ABSTRACT: The iron-molybdenum cofactor (FeMoco) is responsible for dinitrogen reduction in Mo nitrogenase. Unlike the resting state, E₀ , reduced states of FeMoco are much less well characterized. The E₂ state has been proposed to contain a hydride but direct spectroscopic evidence is still lacking. The E₂ state can, however, relax back the E₀ state via a H₂ side-reaction, implying a hydride intermediate prior to H₂ formation. This E₂ →E₀ pathway is one of the primary mechanisms for H₂ formation under low-electron flux conditions. In this study we present an exploration of the energy surface of the E₂ state. Utilizing both cluster-continuum and QM/MM calculations, we explore various classes

SUBMITTER: Thorhallsson AT 

PROVIDER: S-EPMC9293435 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature