Abstract
To test the feasibility of local spin theory of Davidson and Clark for ferrodoxin clusters, the models [Fe2S2(SR)4]2− (R=—H, —CH3) are chosen for evaluation. This purpose is realized by calculating the local spin expectation values 〈S A·S B〉, 〈S 2A 〉, and m A and discussing the connection between these expected values and the Heisenberg spin model (HSM) and the Noodleman broken-symmetry approach. In practical calculation, the spin-unrestricted Hartree-Fock (UHF) and spin-polarized density functional theory (DFT) are used and the calculational qualities of these two methods are also discussed. In addition, the theoretical magnetic coupling constants J AB of these models are calculated by various computational schemes for comparison with both theoretical and experimental results previously reported.
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Supported by the Doctorial Initial Foundations of Hainan Normal University (Grant No. 13140252)
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Wei, J., Wang, Y. & Ju, G. A local spin evaluation into the active site models of [2Fe2S] ferrodoxin [Fe2S2(SR)4]2− (R=—H, —CH3). SCI CHINA SER B 50, 327–334 (2007). https://doi.org/10.1007/s11426-007-0057-1
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DOI: https://doi.org/10.1007/s11426-007-0057-1