Protonation of Homocitrate and the E₁ State of Fe-Nitrogenase Studied by QM/MM Calculations

H2 formation from the E2–E4 states of nitrogenase

“…20,24–26 However, spectroscopic studies of Fe-nitrogenase (in which the Mo ions is replaced by Fe), indicate that it instead should contain a dissociable hydride ions, 27 although this is not supported by recent QM/MM calculations. 28…”