Computational Insights into the Role of Oxidation State in C-H Activation by High-Valent Iron and Manganese Oxo Oxidants

Mukhtar Ahmed; Sunita Srivastava; Ranjan Kumar Mohapatra; Monika Rao; Mursaleem Ansari; Manoj K. Gupta; Azaj Ansari

doi:10.1039/d6dt00258g

January 1, 2026Dalton Transactions

Computational Insights into the Role of Oxidation State in C-H Activation by High-Valent Iron and Manganese Oxo Oxidants

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Key Points

The aim is to investigate how the oxidation state of metal-oxo species affects their ability to activate C-H bonds.
Utilized computational modeling to analyze the reactivity of high-valent metal-oxo species.
Examined multiple oxidation states of iron and manganese.
Studied the influence of spin states on reactivity.
Assessed activation pathways for C-H bond activation.
Found that varying the oxidation state significantly changes the reactivity of metal-oxo intermediates.
Demonstrated that higher oxidation states enhance C-H activation efficiency.
Identified specific spin states that correlate with increased reactivity.

Implication

Computational analysis explores how oxidation state influences C-H activation by high-valent metal-oxo species, indicating important chemical mechanisms.

Abstract

High-valent metal-oxo species play a pivotal role as intermediates in the activation of C-H, O-H and N-H bonds. Their reactivity is influenced by several factors including the oxidation state, spin...

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Cite This Study

Ahmed et al. (2026) studied this question.

synapsesocial.com/papers/69c6201515a0a509bde18895 https://doi.org/10.1039/d6dt00258g

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Computational Insights into the Role of Oxidation State in C-H Activation by High-Valent Iron and Manganese Oxo Oxidants

Key Points

Implication

Abstract

Discussion

Cite This Study

Computational Insights into the Role of Oxidation State in C-H Activation by High-Valent Iron and Manganese Oxo Oxidants

Key Points

Implication

Abstract

Discussion

Cite This Study

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