Chemical Synthesis Data for Guanidines via HCl-Catalyzed Guanylation

HCl-catalyzed procedures yield tri- and tetrasubstituted guanidines from carbodiimides and amines, overcoming limitations with anilines. The dataset includes results from reactions optimized with substoichiometric HCl, investigated by scXRD, NMR, and DFT calculations. This 169.5 KB dataset was authored by Lukáš Vlk and last updated on April 16, -2026.

Use Cases

• Modeling reaction mechanisms based on the described proton transfers and electrophilic addition switch.
• Training predictive models for guanylation yields based on substrate and catalyst conditions.
• Analyzing structural data from scXRD and NMR to correlate with DFT calculation results.

Strengths

• Includes data from multiple analytical methods: scXRD, NMR spectroscopy, and DFT calculations.
• Describes an optimized, metal-free procedure applicable to a series of various substrates.
• Dataset is openly licensed under CC-BY-NC-4.0.

Limitations

• Row count and column definitions are unknown, limiting suitability assessment.
• The dataset is very small at 169.5 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Experimental data from chemical synthesis and computational investigations.

Time Range

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Freshness

Last updated 2026-04-16 21:30:27; freshness should be verified.

Geography

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