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

2012
journal article
article
5
cris.lastimport.wos2024-04-09T19:26:40Z
dc.abstract.enCAM-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.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.date.accessioned2015-09-04T07:33:08Z
dc.date.available2015-09-04T07:33:08Z
dc.date.issued2012pl
dc.description.physical27-34pl
dc.description.points25pl
dc.description.volume98pl
dc.identifier.doi10.1016/j.saa.2012.08.019pl
dc.identifier.eissn1873-3557pl
dc.identifier.issn1386-1425pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/15341
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licenceBez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enTDDFTpl
dc.subject.enspectral shiftspl
dc.subject.enion complexationpl
dc.subject.ensolvation effectspl
dc.subtypeArticlepl
dc.titleA DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probespl
dc.title.journalSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopypl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T19:26:40Z
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Eilmes, Andrzej - 127871
dc.date.accessioned
2015-09-04T07:33:08Z
dc.date.available
2015-09-04T07:33:08Z
dc.date.issuedpl
2012
dc.description.physicalpl
27-34
dc.description.pointspl
25
dc.description.volumepl
98
dc.identifier.doipl
10.1016/j.saa.2012.08.019
dc.identifier.eissnpl
1873-3557
dc.identifier.issnpl
1386-1425
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/15341
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enpl
TDDFT
dc.subject.enpl
spectral shifts
dc.subject.enpl
ion complexation
dc.subject.enpl
solvation effects
dc.subtypepl
Article
dc.titlepl
A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes
dc.title.journalpl
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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