Improvement of electronic structure calculations for the interpretation of the emission spectrum for Nd<sup>III</sup> complexes
A protocol to correct <i>ab initio</i> calculated luminescence spectra of Nd<sup>III</sup> complexes is proposed. The emission spectrum of [Nd<sup>III</sup>(bipy)(tta)<sub>3</sub>] was measured to calibrate the optimal correction for the Racah parameters on top of a CASSCF calculation to attain the best energetic placement of the <sup>4</sup>F<sub>3/2</sub> → <sup>4</sup>I<sub>13/2-9/2</sub> emission lines. As interelectronic repulsion is the most important source of error in this calculation, this straightforward correction results in an accurate placement of transitions, allowing the assignment of a complex spectral shape in terms of its underlying transitions. Finally, the correction derived for [Nd<sup>III</sup>(bipy)(tta)<sub>3</sub>] was directly applied to a different Nd<sup>III</sup> complex, demonstrating the broad use of this approach.
Authors
- Daniel Aravena (ORCID: https://orcid.org/0000-0003-3140-4852)
- Pablo Fuentealba (ORCID: https://orcid.org/0000-0003-0581-1243)
- Ricardo Costa de Santana (ORCID: https://orcid.org/0000-0002-6484-7484)
- Andrés Vega (ORCID: https://orcid.org/0000-0001-6501-4161)
- Yolimar Gil (ORCID: https://orcid.org/0000-0002-1756-2726)
- María José Maldonado (ORCID: https://orcid.org/0009-0007-7375-2325)
Institutions
- Universidad de Santiago de Chile (CL)
- Viña del Mar University (CL)
- Universidade Federal de Goiás (BR)
- University of Chile (CL)
Publication Details
- Journal
- Physical Chemistry Chemical Physics
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cp00508f
- Citations
- 1
- Primary Topic
- Lanthanide and Transition Metal Complexes
- Type
- article
- Field-Weighted Citation Impact
- 0.52