Erratum: High-resolution ENDOR spectroscopy combined with quantum chemical calculations reveals the structure of nitrogenase janus intermediate E4(4H) (J. Am. Chem. Soc. (2019) 141 (11984-11996)) 10.1021/jacs.9b04474)

Veronika Hoeke, Laura Tociu, David A. Case, Lance C. Seefeldt, Simone Raugei, Brian M. Hoffman

Research output: Contribution to journalArticle

Abstract

Page 11986. The bond lengths for E4(4H)(a) listed in Figure 3 are incorrect. The corrected figure and caption are shown here (see the original Article for the cited references). (Figure presented) Figure 3. Lowest-energy structures of the Janus intermediate as seen in recent density functional theory computations,13 E4(4H)(a,b,c), plus a high-energy structure with singly protonated carbide that has been proposed on the basis of other computations, E4(3H;CH),26-29 and the P-7 structure proposed by Siegbahn.17,26 The relative electronic energies (δE in kJ/mol calculated at the DFT/BP86 level) for E4(4H)(a,b,c) and E4(3H;CH) along with selected Fe-H distances (in angstroms) from ref 13 are provided. Fe-H distances for P-7 from ref 17 are also given. Note that the Fe-H distances in [Fe-H-Fe] are not typically equal. Irons are shown in rust, molybdenum in cyan, carbon in gray, sulfurs in yellow, protic hydrogens in green, and hydrides in red. Page 11991. Researchers attempting to employ our equations alerted us to a typesetting error in eq 4e. The correct equation is presented below. (Equation presented).

Original languageEnglish (US)
Number of pages1
JournalJournal of the American Chemical Society
Volume141
Issue number50
DOIs
StatePublished - Jan 1 2020

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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