Si-O Bond Formation: Catalytic Reaction Data from DFT Calculations

OsH5(SiHPh2)(PiPr3)2 catalyzes the monoalcoholysis of diphenylsilane with various alcohols and a tandem hydrosilylation/dehydrogenative silylation of salicylaldehydes. Density functional theory calculations suggest reaction mechanisms via highly ordered transition states and outer-sphere hydrogenation. The dataset, shared by Iñigo V. Alli on figshare, is a 190.0 KB file last updated in May 2026.

Use Cases

• Validate DFT-calculated reaction mechanisms for osmium-catalyzed alcoholysis based on the described transition states.
• Study the catalytic cycle for tandem hydrosilylation/dehydrogenative silylation of salicylaldehydes described in the summary.
• Analyze the reactivity of OsH5(SiHPh2)(PiPr3)2 with different alcohols and heterocyclic compounds like 2-hydroxypyridine.

Strengths

• Includes data from density functional theory calculations for mechanistic validation.
• Describes specific catalytic reactions for Si-O bond formation with multiple substrates (alcohols, salicylaldehydes).
• File size is 190.0 KB, indicating a focused and likely well-defined dataset.

Limitations

• Row count is unknown, which may limit suitability assessment for statistical analysis.
• 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

Likely contains computational chemistry data from density functional theory calculations and experimental catalytic studies.

Freshness

Last updated 2026-05-05 09:29:31; freshness should be verified.