A local spin evaluation into the active site models of [2Fe2S] ferrodoxin [Fe2S2(SR)4]2− (R=—H, —CH3) |
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| Authors: | Wei JiChong Wang Yan Ju GuanZhi |
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| Affiliation: | (1) Department of Chemistry, Hainan Normal University, Haikou, 571158, China;(2) State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130023, China;(3) Department of Chemistry, Nanjing University, Nanjing, 210093, China |
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| 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 A 2 〉, 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. Supported by the Doctorial Initial Foundations of Hainan Normal University (Grant No. 13140252) |
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| Keywords: | local spin iron-sulfur protein model density function theory magnetic coupling constant |
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