PPTH Radicals: Spin-Gated Reactivity Data for Photocatalysis

91.7 KB of data from figshare, authored by Zohreh Amanollahi and last updated in April 2026, investigates the photobasicity and mechanistic role of N-hydropyrimidopteridinetetraone radicals in catalyst turnover. The dataset includes results from optical and electron paramagnetic resonance spectroscopy, quantum chemical calculations, and thermochemical analysis, establishing a spin-state–dependent framework for hydrogen atom transfer. It reveals bond dissociation free energies of 131 kcal mol⁻¹ from the singlet and 106 kcal mol⁻¹ from the triplet excited state.

Use Cases

• Modeling hydrogen atom transfer pathways based on reported bond dissociation free energies.
• Analyzing spin-state–dependent reaction manifolds based on the mechanistic trajectories described.
• Benchmarking quantum chemical calculations against the spectroscopic and thermochemical data.
• Designing new photocatalysts based on the established framework for pyrimidopteridinetetraone reactivity.

Strengths

• Includes specific bond dissociation free energy values (e.g., 131 kcal mol⁻¹, 106 kcal mol⁻¹, ≈57 kcal mol⁻¹).
• Data is derived from multiple analytical methods: spectroscopy, quantum calculations, and thermochemical analysis.
• Dataset is focused on a specific catalytic intermediate (PPTH•) and its spin-gated reactivity.

Limitations

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

Provenance

Source

figshare

Collection Method

Data likely generated from optical and electron paramagnetic resonance spectroscopy, quantum chemical calculations, and thermochemical analysis.

Freshness

Last updated 2026-04-15 19:13:26; freshness should be verified.