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, Quinine, 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 article.
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 Cs rotamer

etc.

Additional content:

TS: Full transition state optimisation

TS_constrained: constrained transition state optimisation

VIST: Data for VIST plots

FROZEN: Computations for frozen PCT structure (denoted O/S-PCT@PCT in the article)

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