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

<p>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.</p> <p><u>Content</u> (name of folders and files are given in <strong>bold</strong>).</p> <p>Computations performed on the molecules <strong>4-cis, 4-trans, 5-cis, and 5-trans </strong>as described in text. The folder for each molecule contains subfolders for the individual electronic states:</p> <ul> <li><strong>OPT_neut</strong>: neutral ground state</li> <li><strong>OPT_trip</strong>: neutral triplet excited state</li> <li><strong>OPT_sing</strong>: neutral singlet excited state</li> <li><strong>OPT_2P</strong>: charged state (2+)</li> <li><strong>OPT_2M</strong>: charged state (2-)</li> </ul> <p>Each optimisation folder contains the following:</p> <ul> <li><strong>orca.inp</strong>: input for geometry optimisation</li> <li><strong>final.xyz</strong>: optimised geometry</li> <li><strong>freq/orca[.inp</strong>,<strong>.out]</strong>: Input/output file for frequency computation</li> <li><strong>solv/orca[.inp</strong>,<strong>.out]</strong>: Input/output file for solvated calculation used to determine redox potentials</li> <li><strong>tNICS/gaussian[.com</strong>,<strong>.log]</strong>: Input/output file for NICS computation underlying the VIST plots</li> <li><strong>ACID/gaussian[.com</strong>,<strong>.log]</strong>: Input/output file for ACID plots</li> </ul><p></p>