Connection of ground state spin of ferredoxin active center point Fe 2S 2 on ligands orientation
Автор: Lykhin A.O., Kuzubov A.A., Varganov S.A., Serzhantova M.V., Eliseeva N.S.
Журнал: Сибирский аэрокосмический журнал @vestnik-sibsau
Рубрика: Математика, механика, информатика
Статья в выпуске: 4 (44), 2012 года.
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The article considers oxidized state of the cluster [2Fe-2S-4(SCH 3)] 2-, which is an analog of active center point in ferredoxin proteins, in the framework of DFT and reveals probability of non-adiabatic spin-inhibited junctions between the cluster conformers in singlet and triplet states. Junction structures obtained can be used for study of reaction mechanism of the cluster with a confluent spin states.
Ferredoxin, non-adiabatic processes, density functional theory (dft)
Короткий адрес: https://sciup.org/148176913
IDR: 148176913
