Quantum Chemistry Data on tert-Butoxy Radical Hydrogen Abstraction Reactions

A theoretical chemistry study by Gabriel Batalha de Souza, published on figshare in 2026, examines the role of entropy in hydrogen abstraction reactions by tert-butoxy radicals. The dataset includes computed rate coefficients for reactions with substrates like cyclohexane, cyclopentane, and toluene, validated against experimental data. The work uses quantum chemistry calculations and continuum solvation models, including SMD and COSMO-RS.

Use Cases

• Validating quantum chemistry methodologies for kinetic data based on the described QCISD(T)/cc-pVTZ calculations.
• Benchmarking continuum solvation models like SMD and COSMO-RS for radical and transition state structures as described.
• Analyzing entropy-controlled reaction mechanisms for tert-butoxy radical abstractions under various experimental conditions.
• Comparing theoretical rate coefficients with experimental measurements for substrates including tetrahydrofuran and N-methylpyrrole.

Strengths

• Theoretical rate coefficients are reported to agree with experimental data within a factor of approximately 2.
• Methodology validation uses gas and liquid phase rate coefficients for H-atom abstraction from cyclohexane.
• The dataset is 19.0 MB in size, indicating a contained, downloadable package.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description is specific to a theoretical study; generalizability to other chemical systems may be limited.

Provenance

Source

figshare

Collection Method

Data generated via quantum chemistry calculations and continuum solvation models (SMD, COSMO-RS).

Freshness

Last updated 2026-05-12 07:49:45; freshness should be verified.