Mechanistic Studies of an Iron-Catalyzed C–H Amination Reaction

Ethan Zars published mechanistic data for an iron-catalyzed intermolecular C–H amination reaction on figshare in April 2026. The dataset includes results from Variable Time Normalization Analysis (VTNA), kinetic isotope effect (KIE) studies, and quantum chemical calculations. It supports the proposed mechanism involving imido formation and stepwise C–H insertion via a linear H atom abstraction transition state.

Use Cases

• Validate kinetic models based on the reported 3/2 order reaction process.
• Study the role of tunneling in hydrogen atom abstraction based on computational results.
• Analyze the electronic structure of mixed-valence iron dimers from the provided CIF data.
• Benchmark computational methods against experimental kinetic isotope effect (KIE=61) data.

Strengths

• Includes a significant kinetic isotope effect (KIE = 61(15)), indicating a rate-determining C–H insertion step.
• Mechanistic proposal is supported by multiple methods: VTNA, KIE studies, isolation of a mixed-valence product, and quantum chemical calculations.
• Dataset is 5.2 MB in size and includes CIF format files for structural data.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect methodological bias inherent to the specific experimental and computational setup.

Provenance

Source

figshare, author Ethan Zars.

Collection Method

Experimental kinetic studies and quantum chemical calculations.

Time Range

Publication date suggests research conducted circa 2023-2026.

Freshness

Last updated 2026-04-23 17:33:41; freshness should be verified.

Geography

Laboratory study, geographic location unknown.