Data Sheet 1_Intermolecular packing effects on the two-photon absorption of the H4TCPE lin

A computational study investigating how intra- and intermolecular packing arrangements affect the two-photon absorption (2PA) response of the H4TCPE organic linker molecule. The work by Helmy Pacheco Hernandez, last updated on 2026-05-21, uses finite monomeric and dimeric models to analyze absorption spectra and 2PA cross sections. The findings are compared with experimentally reported H4TCPE-based metal-organic framework structures to propose optimal conformations for an efficient nonlinear optical response.

Use Cases

• Modeling the relationship between molecular packing and two-photon absorption cross sections based on the described computational study of H4TCPE monomers and dimers.
• Informing the design of metal-organic frameworks with enhanced nonlinear optical properties based on the analysis of linker conformation and intermolecular orientation.
• Benchmarking computational methods for predicting optical properties of chromophores in confined environments, as described for H4TCPE in MOFs.

Strengths

• The dataset is a 6.5 MB PDF document providing detailed computational analysis.
• The work is licensed under CC-BY-4.0, allowing for open sharing and reuse.
• The description provides a specific scientific context, focusing on the H4TCPE linker and its two-photon absorption properties.

Limitations

• The primary data format is a PDF, which may require extraction or manual transcription for computational analysis.
• Row count and column-level documentation are unknown, limiting suitability assessment for direct machine learning use.
• The dataset's scale is small (6.5 MB), which may indicate it contains a focused study rather than a large corpus of raw data.

Provenance

Source

figshare

Collection Method

Computational study using finite monomeric and dimeric models, as described.

Freshness

Last updated 2026-05-21 05:44:15