Photochemistry of Anti-Bredt Olefin via Multistate Quantum Chemistry

In 2024, Garg and co-workers reported the systematic preparation of norborn-1-enes. This dataset likely contains results from multistate, multiconfigurational quantum chemical gradient simulations of the light-induced dynamics of norborn-1-ene in acetonitrile. The work by Meseret Simachew Bezabih predicts an excited state intermediate and photoproducts via 200 quantum-classical trajectories.

Use Cases

• Modeling excited-state reaction pathways based on multistate multireference quantum chemistry
• Analyzing conical intersection dynamics based on quantum-classical trajectory simulations
• Studying zwitterionic and carbene/diradical photoproduct formation based on predicted intermediates

Strengths

• Simulations based on 200 quantum-classical trajectories
• Results predict a novel conical intersection and three distinct photoproducts
• Dataset size is 10.2 MB

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Collection Method

Multistate, multiconfigurational quantum chemical gradient simulations and multiscale modeling.

Freshness

Last updated 2026-04-21 05:30:52