A local spin evaluation into the active site models of [2Fe2S] ferrodoxin [Fe2S2(SR)4]2- (R=-H,-CH3)

作者：Wei JiChong^*; Wang Yan; Ju GuanZhi

来源：Science in China Series B-Chemistry, 2007, 50(3): 327-334.

DOI：10.1007/s11426-007-0057-1

• local spin
• iron-sulfur protein model
• density function theory
• magnetic coupling constant

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 center dot 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 JAB of these models are calculated by various computational schemes for comparison with both theoretical and experimental results previously reported.

• 出版日期2007-6
• 单位海南师范大学; 南京大学; 吉林大学