Electronic Structure of a Neodymium(III) tris(oxydiacetate) Complex from Luminescence data and ab initio Calculations DOI Creative Commons
Villads R. M. Nielsen, Maxime Grasser, Sabina Svava Mortensen

et al.

Published: May 30, 2024

Neodymium(III) is a NIR emissive and magnetic ion, which has found use in various high-technology applications. Yet, accurate predictions of the luminescent properties neodymium(III) based on coordination environment remain to be done. Guideline exists, but build structure-property relationships for this element, more data are needed. Herein, we present high-symmetry starting point. The tris(oxydiacetate) complex was prepared crystallised, access experimentally determined structure allows us quantify symmetry compound perform calculations directly same that investigated experimentally. were electronic computed using state-of-the-art ab initio methods. All transitions range from 490 1400 nm mapped Using Boltzmann population analysis, combination excitation emission spectra revealed crystal field splitting 18 lowest energy Kramers levels could unambiguously resolved. This assignment supported by well reproduced. reported used deduce aqueous solution. Finally, results compared empirical trends literature neodymium(III).

Language: Английский

Electronic Structure of a Neodymium(III) tris(oxydiacetate) Complex from Luminescence data and ab initio Calculations DOI Creative Commons
Villads R. M. Nielsen, Maxime Grasser, Sabina Svava Mortensen

et al.

Published: May 30, 2024

Neodymium(III) is a NIR emissive and magnetic ion, which has found use in various high-technology applications. Yet, accurate predictions of the luminescent properties neodymium(III) based on coordination environment remain to be done. Guideline exists, but build structure-property relationships for this element, more data are needed. Herein, we present high-symmetry starting point. The tris(oxydiacetate) complex was prepared crystallised, access experimentally determined structure allows us quantify symmetry compound perform calculations directly same that investigated experimentally. were electronic computed using state-of-the-art ab initio methods. All transitions range from 490 1400 nm mapped Using Boltzmann population analysis, combination excitation emission spectra revealed crystal field splitting 18 lowest energy Kramers levels could unambiguously resolved. This assignment supported by well reproduced. reported used deduce aqueous solution. Finally, results compared empirical trends literature neodymium(III).

Language: Английский

Citations

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