PCTs: Experimental and Computational Data for Paracyclophanetetraenes

Imperial College London research data underpins the article on [2.2.2.2]Paracyclophanetetraenes (PCTs). The dataset contains experimental spectroscopic and electrochemical measurements for 11 molecules, including Br-P2, O-PCT, and S-PCT, alongside computational chemistry files for two molecules. It provides raw measurement files and quantum chemistry input/output files for geometry optimizations of various electronic states and rotamers.

Use Cases

• Validating computational chemistry methods by comparing calculated geometries with experimental spectroscopic data.
• Analyzing structure-property relationships for photoluminescence and UV-vis absorption across different PCT derivatives.
• Benchmarking quantum chemistry software (Q-Chem, Gaussian) performance on specific charged and neutral molecular states.
• Reusing experimental NMR, HRMS, and cyclic voltammetry data for teaching or comparative analysis in organic materials science.

Strengths

• Contains raw, multimodal experimental data from seven distinct techniques (1H NMR, 13C NMR, 31P NMR, HRMS, UV-vis, PL, cyclic voltammetry).
• Includes detailed computational chemistry outputs for geometry optimizations of multiple electronic states (neutral, triplet, charged) and rotamers.
• Data is structured per molecule, with clear folder organization for 11 specific compounds.

Limitations

• Key metadata such as dataset size, row count, and specific last update date are not provided across any source.
• Computational data is only available for two of the eleven molecules (O-PCT and S-PCT), limiting direct computational-experimental comparisons for all compounds.

Provenance

Source

Matthias Pletzer, Imperial College London

Collection Method

Data generated as underlying research for a published scientific article, including laboratory measurements and quantum chemistry computations.