Carbodiimide Guanylation Data: Reaction Structures and Mechanisms

A figshare dataset by Lukáš Vlk, last updated April 16, 2026, provides experimental data on synthesizing guanidines from carbodiimides and amines. The 12.3 MB dataset includes CIF files for guanidine structures and details on an HCl-catalyzed, metal-free procedure. Mechanistic investigations using scXRD, NMR spectroscopy, and DFT calculations are described.

Use Cases

• Training models to predict reaction outcomes based on the described HCl-catalyzed guanylation mechanism.
• Analyzing structural data from CIF files to understand guanidine tautomerism and conformation.
• Benchmarking computational chemistry methods against the experimental NMR and DFT data provided.
• Developing new synthetic protocols for tri- and tetrasubstituted guanidines based on the optimized reaction conditions.

Strengths

• Includes CIF format files for structural data from single-crystal X-ray diffraction (scXRD).
• Describes an optimized, high-yield metal-free procedure applicable to a series of substrates.
• Mechanistic investigation combines experimental (NMR) and computational (DFT) methods.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is 12.3 MB, indicating a relatively small scale.

Provenance

Source

figshare

Collection Method

Experimental data from synthetic chemistry procedures and computational calculations.

Time Range

Publication date suggests data is from recent research, but no explicit temporal coverage is provided.

Freshness

Last updated 2026-04-16 21:30:24; freshness should be verified.

Geography

Geographic origin of the research is not specified.