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dc.contributor.authorForoutan-Nejad, Cina
dc.contributor.authorLarsen, Simon
dc.contributor.authorConradie, Jeanet
dc.contributor.authorGhosh, Abhik
dc.date.accessioned2019-02-18T14:40:56Z
dc.date.available2019-02-18T14:40:56Z
dc.date.issued2018-08-10
dc.description.abstractDensity functional theory calculations of magnetically induced current densities have revealed high diatropic ring currents in unsubstituted isocorrole consistent with homoaromatic character. An examination of the Kohn-Sham molecular orbitals showed clear evidence of homoconjugative interactions in four occupied π-type molecular orbitals as well as in the LUMO. Remarkably, substituents at the saturated meso position were found to exert a dramatic influence on the overall current density pattern. Thus, whereas bis(trimethylsilyl)-substitution strongly enhanced the peripheral diatropic current (consistent with enhanced homoaromaticity), difluoro-substitution engendered a strong, net paratropic current (consistent with antihomoaromaticity). In this respect, isocorroles stand in sharp contrast to benzenoid aromatics, for which substituents typically exert a small influence on the current density distribution.en_US
dc.description.sponsorshipThe National Research Foundation of South Africa CESNET The CERIT Scientific Cloud The Ministry of Education, Youth, and Sports of the Czech Republicen_US
dc.descriptionSource at <a href=https://doi.org/10.1038/s41598-018-29819-3> https://doi.org/10.1038/s41598-018-29819-3</a>. Licensed <a href=http://creativecommons.org/licenses/by-nc-nd/4.0/> CC BY-NC-ND 4.0.</a>en_US
dc.identifier.citationForoutan-Nejad, C., Larsen, S., Conradie, J. & Ghosh, A. (2018). Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study. <i>Scientific Reports, 8</i>(1). https://doi.org/10.1038/s41598-018-29819-3en_US
dc.identifier.cristinIDFRIDAID 1627435
dc.identifier.doi10.1038/s41598-018-29819-3
dc.identifier.issn2045-2322
dc.identifier.urihttps://hdl.handle.net/10037/14708
dc.language.isoengen_US
dc.publisherNature Researchen_US
dc.relation.ispartofLarsen, S. (2020). New Corrole Analogues: Isocorroles and Azulicorrole. (Doctoral thesis). <a href=https://hdl.handle.net/10037/17461>https://hdl.handle.net/10037/17461. </a>
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.titleIsocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Studyen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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