Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
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DOI: 10.1002/jcc.26201
Abstract: Water nucleophilic attack is an important step in water oxidation reactions, which have been widely studied using density functional theory (DFT). Nevertheless, a single‐determinant DFT picture may be insufficient for a deeper insight into the… read more here.
Keywords: oxygen; active space; water; oxygen oxygen ... See more keywords
Oxygen-to-Oxygen Silyl Migration of α-Siloxy Sulfoxides and Oxidation-Triggered Allicin Formation.
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DOI: 10.1021/acs.orglett.1c01149
Abstract: Oxidation of α-siloxy thioethers leads to the formation of the corresponding sulfoxides as unstable intermediates, which undergo an intramolecular oxygen-to-oxygen silyl migration to break the C-S linkage. This process produces silyl protected sulfenic acids and… read more here.
Keywords: oxygen; oxygen silyl; oxidation; oxygen oxygen ... See more keywords
Non-heme oxoiron complexes as active intermediates in the water oxidation process with hydrogen/oxygen atom transfer reactions.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt01295b
Abstract: In this study, we explore the water oxidation process with the help of density functional theory. The formation of an oxygen-oxygen bond is crucial in the water oxidation process. Here, we report the formation of… read more here.
Keywords: oxygen oxygen; water; oxygen; formation ... See more keywords