Olesya S Ablyasova, Mihkel Ugandi, Esma B Boydas, Mayara da Silva Santos, Max Flach, Vicente Zamudio-Bayer, Michael Roemelt, J Tobias Lau, Konstantin Hirsch
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引用次数: 0
Abstract
In a comprehensive investigation of the dinuclear [Mn2O3]+ cluster, the smallest dimanganese entity with two μ-oxo bridges and a terminal oxo ligand, and a simplified structural model of the active center in the oxygen-evolving complex, we identify antiferromagnetically coupled high-spin manganese centers in very different oxidation states of +2 and +5, but rule out the presence of a manganese(IV)-oxyl species by experimental X-ray absorption and X-ray magnetic circular dichroism spectroscopy combined with multireference calculations. This first identification of a high-spin manganese(V) center in any polynuclear oxidomanganese complex underscores the need for multireference computational methods to describe high-valent oxidomanganese species.
期刊介绍：
The flagship journal of the American Chemical Society, known as the Journal of the American Chemical Society (JACS), has been a prestigious publication since its establishment in 1879. It holds a preeminent position in the field of chemistry and related interdisciplinary sciences. JACS is committed to disseminating cutting-edge research papers, covering a wide range of topics, and encompasses approximately 19,000 pages of Articles, Communications, and Perspectives annually. With a weekly publication frequency, JACS plays a vital role in advancing the field of chemistry by providing essential research.
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