The role of 4,7-disubstituted phenanthroline ligands in energy transfer of europium(III) complexes: a DFT study
authors Nolasco, MM; Vaz, PD; Carlos, LD
nationality International
journal NEW JOURNAL OF CHEMISTRY
keywords FUNCTIONAL RESPONSE THEORY; TRIPLET-STATE ENERGY; RARE-EARTH COMPLEXES; CRYSTAL-STRUCTURE; LUMINESCENT PROPERTIES; LANTHANIDE COMPLEXES; EXCITATION-ENERGIES; ELECTROLUMINESCENCE PROPERTIES; AROMATIC LIGANDS; QUANTUM YIELD
abstract Density functional theory/time-dependent density functional theory (DFT/TD-DFT) calculations were performed on a series of europium(III) complexes of 4,7-disubstituted-1,10-phenanthroline ligands (phen-X) of general formula Eu(TTA)(3)(phen-X) (where TTA stands for thenoyltrifluoroacetonato and X = H, CH(3), OCH(3), Cl, Br, CO(2)Et, C(6)H(5), C(4)HOCH(3) and C(4)H(3)OCH(3)). The effect of such substitution on the structural, electronic and photophysical properties is established. Absorption spectra calculations show that different phen substituents have different effects on absorption peak positions and on transition characters while only substituent's influence via extended p-conjugation of the phen ligand can effectively tune the triplet state. Considering the Delta E(ISC) and Delta E(ET) values, the luminescent (5)D(0) state of the Eu(3+) ion can be efficiently populated in most complexes. The exceptions are the complexes with CO(2)Et and C(4)H(3)OCH(3) groups.
publisher ROYAL SOC CHEMISTRY
issn 1144-0546
year published 2011
volume 35
issue 11
beginning page 2435
ending page 2441
digital object identifier (doi) 10.1039/c1nj20441f
web of science category Chemistry, Multidisciplinary
subject category Chemistry
unique article identifier WOS:000296204900007
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