TY - JOUR
T1 - Erratum
T2 - 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)
AU - Hoeke, Veronika
AU - Tociu, Laura
AU - Case, David A.
AU - Seefeldt, Lance C.
AU - Raugei, Simone
AU - Hoffman, Brian M.
N1 - Publisher Copyright:
© 2019 American Chemical Society. All rights reserved.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020
Y1 - 2020
N2 - 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).
AB - 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).
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U2 - 10.1021/jacs.9b13035
DO - 10.1021/jacs.9b13035
M3 - Article
C2 - 31820971
AN - SCOPUS:85076617078
VL - 141
SP - 19950
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 50
ER -