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dc.contributor.authorConradie, Jeanet
dc.contributor.authorForoutan-Nejad, Cina
dc.contributor.authorGhosh, Abhik
dc.date.accessioned2019-09-30T09:06:28Z
dc.date.available2019-09-30T09:06:28Z
dc.date.issued2019-03-19
dc.description.abstractNickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C<sub>meso</sub>-C<sub>α</sub> bonds. A fragment molecular orbital analysis suggests that these discordant observations are a manifestation of the high stability of the dipyrrin fragments, which retain their electronic and structural integrity even as part of the norcorrole ring system.en_US
dc.description.sponsorshipNational Research Foundation of South Africa Ministry of Education, Youth, and Sports of the Czech Republic under the National Sustainability Programme IIen_US
dc.descriptionSource at <a href=https://doi.org/10.1038/s41598-019-39972-y>https://doi.org/10.1038/s41598-019-39972-y. </a>en_US
dc.identifier.citationConradie, J., Foroutan-Nejad, C., Ghosh, A. (2019). Norcorrole as a Delocalized, Antiaromatic System. <i>Scientific Reports, 9</i>:4852. https://doi.org/10.1038/s41598-019-39972-yen_US
dc.identifier.cristinIDFRIDAID 1711911
dc.identifier.doi10.1038/s41598-019-39972-y
dc.identifier.issn2045-2322
dc.identifier.urihttps://hdl.handle.net/10037/16293
dc.language.isoengen_US
dc.publisherNature Researchen_US
dc.relation.journalScientific Reports
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/NANO2021/262229/Norway/Metallocorroles for photodynamic therapy and bioimaging//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectComputational chemistryen_US
dc.subjectDinsity functional theoryen_US
dc.titleNorcorrole as a Delocalized, Antiaromatic Systemen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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