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DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts

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dc.contributor.authorGardner, Sasha
dc.contributor.authorCarrano, Carl J.
dc.contributor.authorMao, Yuezhi
dc.contributor.authorKuepper, Frithjof C.
dc.contributor.authorCooksy, Andrew L.
dc.contributor.institutionUniversity of Aberdeen.Biological Sciencesen
dc.contributor.institutionUniversity of Aberdeen.Marine Alliance for Science and Technology for Scotland (MASTS)en
dc.contributor.institutionUniversity of Aberdeen.The Marine Biodiscovery Centreen
dc.date.accessioned2025-01-23T11:52:01Z
dc.date.available2025-01-23T11:52:01Z
dc.date.issued2024-10-02
dc.descriptionAuthor contributions: Sasha Gardner carried out all calculations and composed the original draft of the manuscript including tables and figures. Carl J. Carrano suggested the project, provided the original experimental data, and provided early guidance on the interpretation of the experimental work. Yuezhi Mao and Andrew Cooksy provided guidance and resources for the calculations. Frithjof Küpper provided guidance on the context of the work and on the original experimental work and drafted relevant sections of the manuscript. All authors save Carrano edited the manuscript.en
dc.description.statusPeer revieweden
dc.format.extent17
dc.format.extent1831716
dc.format.extent3558784
dc.identifier293329885
dc.identifierd2339494-9ca2-4ac3-afa8-c7f7fd7f2f4f
dc.identifier85205370880
dc.identifier.citationGardner, S, Carrano, C J, Mao, Y, Kuepper, F C & Cooksy, A L 2024, 'DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts', Biometals. https://doi.org/10.1007/s10534-024-00638-6en
dc.identifier.doi10.1007/s10534-024-00638-6
dc.identifier.issn0966-0844
dc.identifier.urihttps://hdl.handle.net/2164/24920
dc.language.isoeng
dc.relation.ispartofBiometalsen
dc.subjectSDG 14 - Life Below Wateren
dc.subjectsiderophoresen
dc.subjectaerobactinen
dc.subjectpetrobactinen
dc.subjectDFTen
dc.subjectTD-DFTen
dc.subjectUV-visen
dc.subjectabsorbanceen
dc.subjectdecarboxylationen
dc.subjectQH301 Biologyen
dc.subjectSupplementary Informationen
dc.subjecthttps://doi.org/10.1007/s10534-024-00638-6en
dc.subjectSupplementary Dataen
dc.subjectDASen
dc.subjectLinken
dc.subject.lccQH301en
dc.titleDFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproductsen
dc.typeJournal articleen

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