Carbodiimide Guanylation Data for Tri- and Tetrasubstituted Guanidines

2.1 MB of data from a reinvestigation of carbodiimide guanylation procedures, published by Lukáš Vlk in April 2026. The dataset includes results from an optimized, metal-free HCl-catalyzed method for synthesizing guanidines from various amines and carbodiimides. Structures, mechanisms, and tautomerism were investigated using scXRD, NMR spectroscopy, and DFT calculations.

Use Cases

• Training ML models to predict reaction outcomes based on substrate and catalyst conditions described.
• Benchmarking computational chemistry methods against experimental scXRD and NMR data mentioned.
• Analyzing mechanistic pathways for electrophilic addition and proton transfers detailed in the study.

Strengths

• Includes data from multiple analytical techniques (scXRD, NMR, DFT) as stated.
• Describes an optimized procedure applicable to a series of substrates with catalytic HCl.
• Dataset is 2.1 MB, facilitating quick download and inspection.

Limitations

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

Provenance

Source

figshare

Collection Method

Experimental and computational data from a published chemistry study.

Time Range

Publication date suggests data generation circa 2026.

Freshness

Last updated 2026-04-16 21:30:26; freshness should be verified.

Geography

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