Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions”

Research Data underlying the manuscript “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” by Troy L. R. Bennett, Adam V. Marsh, James Turner, Felix Plasser, Martin Heeney, and Florian Glöcklhofer.

Content (name of folders and files are given in bold).

Computations performed on the molecules 4-cis, 4-trans, 5-cis, and 5-trans as described in text. The folder for each molecule contains subfolders for the individual electronic states:

• OPT_neut: neutral ground state
• OPT_trip: neutral triplet excited state
• OPT_sing: neutral singlet excited state
• OPT_2P: charged state (2+)
• OPT_2M: charged state (2-)

Each optimisation folder contains the following:

• orca.inp: input for geometry optimisation
• final.xyz: optimised geometry
• freq/orca[.inp,.out]: Input/output file for frequency computation
• solv/orca[.inp,.out]: Input/output file for solvated calculation used to determine redox potentials
• tNICS/gaussian[.com,.log]: Input/output file for NICS computation underlying the VIST plots
• ACID/gaussian[.com,.log]: Input/output file for ACID plots