Quantum – chemical functioning model of the ferredoxin iron – containig cluster
Vasileva L.Yu., Lapina G.P.
"Математика. Компьютер. Образование". Cб. трудов XI международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2004. Vol. 2. Pp. 816-820.
It is discussed the active centre model of the polynucleus enzyme-ferredoxin, containing four iron ions (Fe (II)), surrounded with sulfur ions. It was used the basic assumptions of the structure and stability of the transition metals clusters. According to this model the iron ion Fe (II) is in tetrahedral complex of weak ligand field. Iron ion gives vacant orbits for unshared electron pairs of the ligand sulfur ions. The ferredoxin functional mechanism may be explained with unpaired electron leaving of the cluster molecular orbit e* (transition Fe (II) - Fe (III)). Vacant site may be occupied with unpaired sulfur electron (S1-). Surroundings electron engages on released orbit. Protein matrix keeps the active centre symmetry during the transition period.
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