NHC-Based Diazo Compounds: DFT Study of N2 Liberation and Dimerization Pathways

8.8 MB of computational chemistry data from figshare, authored by Kajal Balayan and last updated on 2026-05-04. The dataset contains results from Density Functional Theory (DFT) studies explaining the divergent reactivity of diazoalkanes with different N-heterocyclic carbene (NHC) frameworks, leading to either N2 elimination or dimerization.

Use Cases

• Training mechanistic models based on DFT-calculated reaction pathways.
• Comparing thermodynamic outcomes (N2 elimination vs. dimerization) based on different NHC frameworks.
• Analyzing the influence of carbene structure (e.g., SIPr vs. tBuDAC) on diazoalkane reactivity.

Strengths

• Includes results from Density Functional Theory (DFT) studies, providing a computational basis for the observed reactivity.
• Dataset size is 8.8 MB, indicating a focused and likely manageable collection of data.
• Released under the CC-BY-NC-4.0 license, allowing for non-commercial reuse with attribution.

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale analysis.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality and structure require manual inspection after download.

Provenance

Source

figshare

Collection Method

Computational chemistry studies (DFT) accompanying published research.

Time Range

Publication date suggests data is contemporary, but specific experimental dates are not provided.

Freshness

Last updated 2026-05-04 16:38:44; freshness should be verified.

Geography

Global (computational study).