Silaspiropentane Rearrangement Kinetics and DFT Calculations

A dataset contains crystallographic and kinetic data for the first isolated silaspiropentane molecule. It includes enthalpy and entropy values for its thermal rearrangement to methylene silacyclobutane and DFT calculations on the mechanism. The data was authored by Wenbang Yang and uploaded to figshare in May 2026.

Use Cases

• Modeling reaction kinetics based on reported enthalpy (ΔH‡ = +26.9 kcal mol–1) and entropy (ΔS‡ = −2.2 cal K–1 mol–1) values
• Comparing transition state geometries for spiropentane and silaspiropentane rearrangements using DFT calculation results
• Analyzing stereoisomer formation (E stereoisomers) in methylene cyclobutane products from reactions with aryl substituents

Strengths

• Includes specific kinetic parameters (ΔH‡ = +26.9 kcal mol–1, ΔS‡ = −2.2 cal K–1 mol–1) for a first-order reaction
• Contains data from DFT calculations used to interrogate the rearrangement mechanism
• Focuses on a crystallographically characterized molecule, suggesting precise structural data

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• The dataset is very small (92.4 KB), indicating limited scope

Provenance

Source

figshare

Collection Method

Likely contains experimental and computational results from a synthetic chemistry study.

Freshness

Last updated 2026-05-25 12:34:26; freshness should be verified