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• W2063131444 endingPage "5988" @default.
• W2063131444 startingPage "5974" @default.
• W2063131444 abstract "The influence of the interstitial atom, X, discovered in a recent crystallographic study of the MoFe protein of nitrogenase, on the electric hyperfine interactions of 57Fe has been investigated with density functional theory. A semiempirical theory for the isomer shift, δ, is formulated and applied to the cofactor. The values of δ for the relevant redox states of the cofactor are predicted to be higher in the presence of X than in its absence. The analysis strongly suggests a [Mo4+4Fe2+3Fe3+] oxidation state for the S = 3/2 state MN. Among C4-, N3-, and O2-, oxide is found to be the least likely candidate for X. The analysis suggests that X should be present in the cofactor states MOX and MR as well as in the alternative nitrogenases. The calculations of the electric field gradients (EFGs) indicate that the small values for ΔEQ in MN result from an extensive cancellation between valence and ligand contributions. X emerges from the analysis of the hyperfine interactions as an ionically bonded species. Its major effect is on the asymmetry parameters for the EFGs at the six equatorial sites, FeEq. A spin-coupling scheme is proposed for the state [Mo4+4Fe2+3Fe3+] that is consistent with the measured 57Fe A-tensors and ΔEQ values for MN and identifies the unique site exhibiting the small A value with the terminal Fe site, FeT. The optimized structure of a cofactor model has been calculated for several oxidation states. The study reveals a contraction in the average Fe−Fe distance upon increasing the number of electrons stored in the cluster, in accord with extended X-ray absorption fine structure studies. The reliability of the adopted methodology for predicting redox-structural correlations is tested for cuboidal [4Fe−4S] clusters. The calculations reveal a systematic increase in the S···S sulfide distances, in quantitative agreement with the available data. These trends are rationalized by a simple electrostatic model." @default.
• W2063131444 created "2016-06-24" @default.
• W2063131444 creator A5017614332 @default.
• W2063131444 creator A5060514011 @default.
• W2063131444 creator A5076497090 @default.
• W2063131444 date "2003-08-26" @default.
• W2063131444 modified "2023-10-12" @default.
• W2063131444 title "Density Functional Study of the Electric Hyperfine Interactions and the Redox-Structural Correlations in the Cofactor of Nitrogenase. Analysis of General Trends in ⁵⁷Fe Isomer Shifts" @default.
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• W2063131444 doi "https://doi.org/10.1021/ic0301371" @default.
• W2063131444 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12971768" @default.
• W2063131444 hasPublicationYear "2003" @default.
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