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Theoretical model for the prediction of electronic spectra of lanthanide complexes

Authors: Antonio V. M. de Andrade; Ricardo L. Longo; Alfredo M. Simas; Gilberto F. de Sá;

Theoretical model for the prediction of electronic spectra of lanthanide complexes

Abstract

A technique is introduced for the theoretical prediction of electronic spectra of lanthanide complexes by replacing the metal ion by a point charge with the ligands held in their positions as determined by the SMLC/AM1, and by computing the theoretical spectra via the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/S-CI). As a test case, we report the absorption spectrum of tris(picolinate-N-oxide)(2,2′: 6′,2″-terpyridine) of EuIII complex which has been synthesized in our laboratory. The predicted absorption spectra (complex and free ligands) compare well with the UV region experimental data. Moreover, the computed triplet energy levels display transitions near 470 and 560 nm which are due to the N-oxide and which may be relevant for the luminescence.

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Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
55
Top 10%
Top 10%
Top 10%
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