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Theoretical Study of 8-hydroxyquinoline Derivatives as Potential Antennas in Lanthanide complexes: Photophysical Properties and Elucidation of Energy Transfer Pathways.
  • Juan Julian Santoyo-Flores,
  • Dayan Paez-Hernandez
Juan Julian Santoyo-Flores
Universidad Andres Bello

Corresponding Author:[email protected]

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Dayan Paez-Hernandez
Universidad Andres Bello
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A series of 8-hydroxyquinoline derivatives were characterized and tested as potential antennas in a set of designed lanthanide complexes. The molecular structure and ligand localized nature of the excited states were studied in the framework of the multiconfigurational methods CASSCF/NEVPT2 combined with TDDFT- based approaches, which allows applying a fragmentation scheme in the analysis of the most probable sensitization pathway via antenna effect. The photophysical properties of all the complexes and antennas were carefully analyzed, and the most probable energy transfer pathways were elucidated. Rate constants for photophysical processes involved in the mechanism were calculated, showing a significant contribution of the vibronic coupling in all cases and the predominant intersystem-crossing between S1 and T1 states was demonstrated from the analysis of the nature of the wave function of those states. The energy transfer process described herein demonstrates the possibility of Eu(III) and Nd(III) sensitization by the studied ligands. The proposed methodology gives a complete picture of the antenna excited state dynamics.
25 Sep 2021Submitted to International Journal of Quantum Chemistry
27 Sep 2021Submission Checks Completed
27 Sep 2021Assigned to Editor
22 Oct 2021Reviewer(s) Assigned
08 Nov 2021Review(s) Completed, Editorial Evaluation Pending
09 Nov 2021Editorial Decision: Revise Minor
11 Nov 20211st Revision Received
15 Dec 2021Submission Checks Completed
15 Dec 2021Assigned to Editor
15 Dec 2021Reviewer(s) Assigned
23 Dec 2021Review(s) Completed, Editorial Evaluation Pending
24 Dec 2021Editorial Decision: Accept
15 May 2022Published in International Journal of Quantum Chemistry volume 122 issue 10. 10.1002/qua.26880