Regiodivergent Acylation Data for Phenanthrene with DFT Analysis

66.8 MB of data details an approach to the regiodivergent acylation of the phenanthrene skeleton. The dataset, uploaded by Xunlan Yao in April 2026, contains results for C3- and C10-acylation products obtained in good to high yields. It includes supporting Density Functional Theory (DFT) calculations that explain the observed regioselectivity.

Use Cases

• Analyze the relationship between reaction conditions and yields for C3- vs C10-acylation products.
• Validate DFT-calculated non-covalent interaction energies (Coulomb repulsion, π–π stacking) against experimental regioselectivity outcomes.
• Compare the synthetic results for phenanthrene derivatives with those for naphthalene derivatives to verify the proposed mechanism.

Strengths

• Dataset size is 66.8 MB, indicating a detailed collection of experimental and computational results.
• Includes multi-faceted validation through synthesis of naphthalene derivatives and DFT calculations.

Limitations

• The total number of experimental data points or rows is unknown.
• The dataset's 66.8 MB size is relatively small for large-scale machine learning model training.
• Specific column names and data structure are not provided in the metadata.

Provenance

Source

Figshare, uploaded by author Xunlan Yao.

Collection Method

Experimental organic synthesis combined with computational Density Functional Theory (DFT) calculations.

Freshness

Last updated in April 2026, indicating recent data.