Covalent lanthanide(III) macrocyclic complexes: a promising antenna molecule

What is it about?

This theoretical work goes insight of the understanding of bonding interaction and optical properties of lanthanide(III) hexa-aza macrocyclic complexes that could be potentially used as single antenna molecule for the enhance lanthanide luminescent.

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Why is it important?

The results show, one of the few cases of covalent interactions on Ln complexes, better described as a dative covalent bonds between the nitrogens and the Ln. The excitation energies study evidence the possibility of the excited-state population via LMCT transitions, and in the case of the open-shell molecules the possibility of f-f transitions on the NIR region of the spectra.