Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase

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• 作者：Amr A.A. Attia^a ; ¹ ; Daniela Cioloboc^b ; ¹ ; Alexandru Lupan^a ; Radu Silaghi-Dumitrescu^a ; ^{rsilaghi@chem.ubbcluj.ro}
• 关键词：Superoxide reductase ; SOR ; CASSCF ; TD-DFT ; Non-heme iron ; Electromerism
• 刊名：Journal of Inorganic Biochemistry
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：165
• 期：Complete
• 页码：49-53
• 全文大小：558 K
• 卷排序：165

文摘

Superoxide reductase reactive intermediates were computationally investigated. Multireference results provide a wave function dominated by a ferrous-superoxo character. Time dependent density functional theory assigns ferric (hydroperoxo) to the UV–vis spectra.