Unprecedented “off-pathway” [2+2] cycloaddition-retroelectrocyclization reaction between a

Supplementary raw data for a 2025 study published in Angewandte Chemie (doi:10.1002/anie.202506536). The dataset contains characterization data for compounds from the first reported example of an 'off-pathway' [2+2] cycloaddition-retroelectrocyclization reaction between tetracyanoquinodimethane (TCNQ) and an aniline-activated alkyne. The data was contributed by Oscar Fernandez Vera and harvested via the e-cienciaDatos Dataverse repository.

Use Cases

• Validate computational models of reaction mechanisms based on the combined experimental and theoretical study described.
• Analyze regioselectivity patterns in [2+2] cycloaddition-retroelectrocyclization reactions based on the reported 'inverted' regiochemistry.
• Benchmark synthetic routes for molecular electron donor-acceptor systems based on the described reaction's simplicity, fast rate, and high yield.

Strengths

• Data is directly linked to a peer-reviewed publication in a major chemistry journal (Angewandte Chemie).
• The study combines experimental and theoretical methods to unravel a peculiar reaction mechanism.
• The reaction described displays complete and predictable regioselectivity under specific conditions.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and file formats are unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Supplementary material for the paper published in Angewandte Chemie, doi:10.1002/anie.202506536

Collection Method

Experimental characterization data from a synthetic chemistry study, likely including spectroscopic and analytical measurements.

Time Range

2025

Freshness

Last updated 2025-10-14 21:29:42; freshness should be verified.

Geography

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