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

Bibliographic description

punktacja MEiN [2012 A]: 25

title:	A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes
author:	Eilmes Andrzej
journal title:	Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
volume:	98
date of publication :	2012
pages:	27-34
ISSN:	1386-1425
eISSN:	1873-3557
DOI:	10.1016/j.saa.2012.08.019
language:	English
journal language:	English
abstract in English:	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.
keywords in English:	TDDFT, spectral shifts, ion complexation, solvation effects
departmental parameterization:	25
affiliation:	Wydział Chemii : Zakład Metod Obliczeniowych Chemii
type:	journal article
subtype:	academic paper

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