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A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes
TDDFT
spectral shifts
ion complexation
solvation effects
CAM-B3LYP DFT/TDDFT calculations have been performed on two fluorescent benzofurazan derivatives
and their complexes with metal ions (
cris.lastimport.wos | 2024-04-09T19:26:40Z | |
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.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.contributor.author | Eilmes, Andrzej - 127871 | pl |
dc.date.accessioned | 2015-09-04T07:33:08Z | |
dc.date.available | 2015-09-04T07:33:08Z | |
dc.date.issued | 2012 | pl |
dc.description.physical | 27-34 | pl |
dc.description.points | 25 | pl |
dc.description.volume | 98 | pl |
dc.identifier.doi | 10.1016/j.saa.2012.08.019 | pl |
dc.identifier.eissn | 1873-3557 | pl |
dc.identifier.issn | 1386-1425 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/15341 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | Bez licencji otwartego dostępu | |
dc.rights.uri | * | |
dc.subject.en | TDDFT | pl |
dc.subject.en | spectral shifts | pl |
dc.subject.en | ion complexation | pl |
dc.subject.en | solvation effects | pl |
dc.subtype | Article | pl |
dc.title | A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes | pl |
dc.title.journal | Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |