DFT Calculations for N2O Reduction Catalyzed by (NHC)Cu(Bpin)

54.9 KB of computational data from density functional theory (DFT) calculations investigating the mechanism of nitrous oxide (N2O) reduction. The dataset was authored by Farshad Shiri and last updated on April 18, 2026. It reveals a concerted (3 + 2)-like cyclic elimination pathway with a calculated energy barrier of 2.8 kcal/mol.

Use Cases

• Validate the proposed concerted cyclic elimination mechanism for N2O reduction based on DFT transition state data.
• Compare reaction barriers and pathways between N2O and CO2 reduction based on the calculated energy difference of 2.8 kcal/mol.
• Study the electronic structure of the Cu–B moiety and its interaction with N2O's asymmetric dipolar structure.
• Benchmark computational methods for modeling catalytic reactions involving N-heterocyclic carbene copper complexes.

Strengths

• The dataset provides a specific calculated energy barrier of 2.8 kcal/mol for the rate-determining step.
• The description details a specific, novel reaction mechanism (concerted (3 + 2)-like cyclic elimination).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's 54.9 KB size indicates a limited scope, likely containing only key computational results.

Provenance

Source

figshare

Collection Method

Generated via density functional theory (DFT) calculations.

Freshness

Last updated 2026-04-18 13:32:31