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Computational and experimental insights into a ferric cumylperoxido species stabilized in a bispidine scaffold

Iron-containing alkylperoxido species are mostly unstable, although these are important reactive intermediates found in metalloenzymes. Noncovalent forces in enzymatic systems contribute to their stability and reactivity. Different mechanistic approaches such as OO bond cleavage and FeO bond cleav...

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Main Authors: Velmurugan, Gunasekaran (Author) , Mukherjee, Gourab (Author) , Bagha, Umesh Kumar (Author) , Sastri, Chivukula V. (Author) , Comba, Peter (Author)
Format: Article (Journal) Festschrift
Language:English
Published: December 10, 2025
In: Zeitschrift für anorganische und allgemeine Chemie
Year: 2025, Volume: 651, Issue: 18, Pages: 1-7
ISSN:1521-3749
DOI:10.1002/zaac.202500189
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Festschrift
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1002/zaac.202500189
Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202500189
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Author Notes:Gunasekaran Velmurugan, Gourab Mukherjee, Umesh Kumar Bagha, Chivukula V. Sastri, and Peter Comba
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Summary:Iron-containing alkylperoxido species are mostly unstable, although these are important reactive intermediates found in metalloenzymes. Noncovalent forces in enzymatic systems contribute to their stability and reactivity. Different mechanistic approaches such as OO bond cleavage and FeO bond cleavage are established pathways of their reactivity. However, with a thorough computational study combined with experiments, we have discovered a different approach wherein we report a putative superoxido species orchestrating the unique mechanism. Herein, we discuss the generation and reactivity of an iron(III)-cumylperoxido intermediate towards sulfoxidation and aldehyde deformylation, supported and corroborated by an in-depth computational analysis.
Item Description:Dedicated to the 60th birthdays of professors Christian Limberg and Franc Meyer
Erstveröffentlichung: 13. Oktober 2025
Gesehen am 23.03.2026
Physical Description:Online Resource
ISSN:1521-3749
DOI:10.1002/zaac.202500189

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