N2binding to the E0–E4states of nitrogenase-Reference-Cited by-同舟云学术

N₂binding to the E₀–E₄states of nitrogenase

Published:2023 Issue:26 Volume:52 Page:9104-9120
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Jiang Hao¹^ORCID,Ryde Ulf¹^ORCID

Affiliation:

1. Department of Theoretical Chemistry, Lund University, Chemical Centre, P. O. Box 124, SE-221 00 Lund, Sweden

Abstract

We study the binding of N2to nitrogenase in the E0–E4state with QM/MM and four DFT functionals. In general, structures with two hydride ions bridging the same pair of Fe ions and a sulfide ion dissociated from one Fe ion are low in energy.

Funder

Vetenskapsrådet

China Scholarship Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DT/D3DT00648D

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