Research data for "[2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p-phenylene vinylene)s (PPVs)"

This dataset contains the underlying experimental (¹H NMR, ¹³C NMR, ³¹P NMR, high-resolution mass spectrometry (HRMS), UV-vis absorption, photoluminescence (PL), cyclic voltammetry) and computational (molecular geometries, input/output files for Q-Chem, Gaussian, and TheoDORE) research data for the article “[2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p-phenylene vinylene)s (PPVs)”.

Content (names of folders and files are given in bold face):

The folder for each molecule (Br-P2, O-3, O-P1, O-PCT, PCT, S-2, S-3, S-P1, S-P2, S-PCT) contains the molecular structure as .mol and .cdxml file, as well as subfolders for the Experimental research data and, if available, the Computational research data.

The Experimental research data folder for each molecule contains the measurement files. The file names are composed of the acronym of the measured molecule, the type of measurement, and further details about the measurement (if needed to distinguish the files). Measurements were performed as described in the article.

Computations were performed on the molecules O-PCT and S-PCT as described in the text.
The Computational research data folder for each molecule contains subfolders for geometry optimisations of the individual electronic states and rotamers:

• c2_neut: neutral singlet state for C₂ rotamer
• c2_trip: T₁ state of C₂ rotamer
• c2_2P: charged state (2+) of C₂ rotamer
• c2_2M: charged state (2-) of C₂ rotamer
• cs_neut: neutral singlet state for C_s rotamer
• etc.

Additional content:

• TS: Full transition state optimisation
• TS_constrained: constrained transition state optimisation
• VIST: Data for VIST plots

Each optimisation folder contains the following:

• qchem.[in,out]: input/output for geometry optimisation
• final.xyz: optimised geometry
• SOLV/qchem.[in,out]: input/output for solvated single-point computation
• tNICS/gaussian.[com,log]: input/output for NMR shielding tensors