Iron(IV)-Cyanide Complexes for C-H Activation via PCET

Two structurally characterized Fe(IV)-cyanide complexes supported by a bTAML ligand are reported. The dataset, authored by Himangshu Kuiry and last updated in May 2026, includes quantum-chemical calculations and kinetic studies. It demonstrates a 550-fold reactivity difference between five- and six-coordinated complexes.

Use Cases

• Modeling asynchronous proton-coupled electron transfer (PCET) mechanisms based on described reaction kinetics
• Comparing C-H activation reactivity of nonoxo iron oxidants based on the described Fe(IV)-cyanide complexes
• Analyzing the effect of linkage isomerization on reaction barriers based on quantum-chemical calculations
• Investigating the relationship between substrate pKa and H atom abstraction based on the described kinetic studies

Strengths

• Includes quantum-chemical calculations corroborating experimental findings
• Compares reactivity of two distinct Fe(IV)-cyanide complexes with a 550-fold difference

Limitations

• Dataset size is 56.1 KB, indicating a very limited scope
• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Collection Method

Likely contains experimental and computational chemistry results from a research study.

Freshness

Last updated 2026-05-30 13:34:42; freshness should be verified