Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase.
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ABSTRACT:
SUBMITTER: Siegbahn PEM
PROVIDER: S-EPMC10839828 | biostudies-literature | 2024 Feb
REPOSITORIES: biostudies-literature
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Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase.
The journal of physical chemistry. B 20240118 4
The mechanism for N<sub>2</sub> activation in the E<sub>4</sub> state of nitrogenase was investigated by model calculations. In the experimentally suggested mechanism, the E<sub>4</sub> state is obtained after four reductions to the ground state. In a recent theoretical study, results for a different mechanism have been found in excellent agreement with available Electron Paramagnetic Resonance (EPR) experiments for E<sub>4</sub>. The two hydrides in E<sub>4</sub> leave as H<sub>2</sub> concerte ...[more]
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