Nonconjugative Planarization through sp³‑Carbon Bridging: A Geometry-Guided Des

A dataset from Tianhao Wang, published on figshare in April 2026, details the design and properties of sp3-carbon-bridged triphenylamine derivatives. The data likely contains calculated molecular properties, such as hole reorganization energy (λh), electronic transfer integral (Vh) distributions, and hole mobility (μh), for a series of planarized molecules. The work demonstrates a geometry-guided design principle for improving charge transport in organic semiconductors.

Use Cases

• Modeling hole mobility (μh) based on molecular planarization and bridge count.
• Analyzing the relationship between hole reorganization energy (λh) and molecular structure.
• Studying electronic transfer integral (Vh) distributions for different planarized derivatives.
• Validating geometry-guided design principles for organic semiconductors.

Strengths

• Data is associated with a specific, peer-reviewed research strategy for molecular planarization.
• Results include specific quantitative improvements, such as a ~50% reduction in hole reorganization energy and a 3–4-fold increase in hole mobility.
• Dataset is openly available under a CC-BY-NC-4.0 license for non-commercial use.

Limitations

• The specific number of data rows and column-level documentation are unknown.
• The 2.1 MB file size suggests a relatively small-scale dataset, potentially limiting broad statistical analysis.
• Data freshness should be verified as the last update is dated in the future (2026-04-13).

Provenance

Source

figshare

Collection Method

Likely generated from computational chemistry simulations and property calculations as part of the described research.

Freshness

Last updated 2026-04-13 18:37:32.