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A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes

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A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes

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dc.contributor.author Eilmes, Andrzej [SAP11015606] pl
dc.date.accessioned 2015-09-04T07:33:08Z
dc.date.available 2015-09-04T07:33:08Z
dc.date.issued 2012 pl
dc.identifier.issn 1386-1425 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15341
dc.language eng pl
dc.title A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes pl
dc.type JournalArticle pl
dc.description.physical 27-34 pl
dc.abstract.en CAM-B3LYP DFT/TDDFT calculations have been performed on two fluorescent benzofurazan derivatives and their complexes with metal ions (Zn 2+ ,Na + ,K + ,Mg 2+ and Ca 2+ ). Optimized structures of complexes and binding energies have been determined. Calculated vertical transition energies have been compared to available experimental data. Only one ligand binds effectively Zn 2+ ion allowing metal orbitals to par- ticipate in frontier molecular orbitals which results in significant shifts in absorption and emission spec- tra. Modified structure of the other ligand makes ion binding less effective. It has been shown that proper reproduction of transition energies requires accounting for state-specific solvation. pl
dc.subject.en TDDFT pl
dc.subject.en spectral shifts pl
dc.subject.en ion complexation pl
dc.subject.en solvation effects pl
dc.description.volume 98 pl
dc.description.points 25 pl
dc.identifier.doi 10.1016/j.saa.2012.08.019 pl
dc.identifier.eissn 1873-3557 pl
dc.title.journal Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Metod Obliczeniowych Chemii pl
dc.subtype Article pl
dc.rights.original bez licencji pl
.pointsMNiSW [2012 A]: 25


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