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 file...
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Loughborough University
2023
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Online Access: | https://dx.doi.org/10.17028/rd.lboro.22306207 https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Functionalisation_of_conjugated_macrocycles_with_Type_I_and_II_concealed_antiaromaticity_via_cross-coupling_reactions_/22306207 |
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ftdatacite:10.17028/rd.lboro.22306207 2023-06-11T04:15:46+02:00 Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... Plasser, Felix Turner, James 2023 https://dx.doi.org/10.17028/rd.lboro.22306207 https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Functionalisation_of_conjugated_macrocycles_with_Type_I_and_II_concealed_antiaromaticity_via_cross-coupling_reactions_/22306207 unknown Loughborough University Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode cc-by-nc-4.0 Chemical sciences FOS Chemical sciences Dataset dataset 2023 ftdatacite https://doi.org/10.17028/rd.lboro.22306207 2023-05-02T10:12:54Z 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 ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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Chemical sciences FOS Chemical sciences |
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Chemical sciences FOS Chemical sciences Plasser, Felix Turner, James Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
topic_facet |
Chemical sciences FOS Chemical sciences |
description |
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 ... |
format |
Dataset |
author |
Plasser, Felix Turner, James |
author_facet |
Plasser, Felix Turner, James |
author_sort |
Plasser, Felix |
title |
Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
title_short |
Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
title_full |
Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
title_fullStr |
Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
title_full_unstemmed |
Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” ... |
title_sort |
research data for “functionalisation of conjugated macrocycles with type i and ii concealed antiaromaticity via cross-coupling reactions” ... |
publisher |
Loughborough University |
publishDate |
2023 |
url |
https://dx.doi.org/10.17028/rd.lboro.22306207 https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Functionalisation_of_conjugated_macrocycles_with_Type_I_and_II_concealed_antiaromaticity_via_cross-coupling_reactions_/22306207 |
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Orca |
genre_facet |
Orca |
op_rights |
Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode cc-by-nc-4.0 |
op_doi |
https://doi.org/10.17028/rd.lboro.22306207 |
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1768372867588685824 |