Photo-Induced Hydrogenation and Fluxional Hydride Data for Triruthenium Complexes

A 44.6 KB dataset contains computational and experimental data on cationic triruthenium complexes. It was created by Toshiro Takao and last updated in April 2026. The data details the photo-induced hydrogenation reaction and fluxional behavior of hydrides in these organometallic compounds.

Use Cases

• Analyze fluxional hydride site-exchange dynamics using the reported free energy of activation (6.0 kcal mol–1).
• Model the agostic Ru–H–C interaction in complex 4a using X-ray diffraction structural data.
• Study the hydrogen storage cycle by examining mutual conversion data between complexes 1 and 4a/4b under photo/thermal conditions.
• Validate DFT calculations for intermediate 5 containing a μ-η2-H2 ligand against experimental spectroscopic data.
• Investigate the temperature-dependent behavior of hydrides using NMR spectral data recorded down to -80 °C.

Strengths

• Includes specific experimental conditions (25 °C, 150 °C, -80 °C) for reaction and analysis.
• Provides concrete computational metrics like a free energy of activation of 6.0 kcal mol–1.

Limitations

• The dataset is very small at 44.6 KB, indicating limited scope and likely a small number of data points.
• Specific sample counts, row numbers, and column definitions are unknown, limiting quantitative analysis.

Provenance

Source

figshare, authored by Toshiro Takao.

Collection Method

Experimental data from X-ray diffraction studies and NMR spectroscopy, combined with DFT calculations.

Time Range

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Freshness

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Geography

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