Tellurium Redox Catalysis Data with DFT Thermochemistry

Experimental and computational chemistry data investigates the reactivity of tellurenyl species with ortho-quinones and their catalytic role in silane transfer. The dataset includes DFT-computed thermochemistry data and details on reaction products like silylated catechols and bis(catecholato)silanes. Authored by Martin Hejda and shared in 2026.

Use Cases

• Analyze DFT-computed thermochemistry data to understand reaction energetics for different tellurium oxidation states.
• Compare reactivity outcomes (e.g., oxidation to Te(IV), partial oxidation, Lewis adduct formation) across various ortho-quinone substrates.
• Study catalytic transfer of silanes (Et3SiH, Ph3SiH) to ortho-quinones, correlating catalyst presence with product formation of silylated catechols or bis(catecholato)silanes.
• Investigate the chemically reversible Te(II)/Te(IV) redox couple observed with 3,5-di-tert-butyl-ortho-benzoquinone.

Strengths

• Includes complementary DFT computed thermochemistry data for reaction analysis.
• Documents a first example of a chemically reversible two electron Te(II)/Te(IV) redox couple.
• Catalytic scope tested with multiple silanes (Et3SiH, Ph3SiH, Ph2SiH2, (EtO)3SiH).

Limitations

• Dataset is very small at 56.7 KB, indicating limited scope and likely no extensive tabular data.
• No column definitions or sample data are provided, limiting structured analytical use.
• Data is highly specialized for organotellurium chemistry, with narrow applicability outside this field.

Provenance

Source

figshare, authored by Martin Hejda.

Collection Method

Experimental chemistry results complemented by computational (DFT) data.

Time Range

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Freshness

Last updated in March 2026.

Geography

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