Theoretical study of 8-hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways

Juan Julián Santoyo-Flores, Dayán Páez-Hernández

Research output: Contribution to journalArticlepeer-review

Abstract

A series of 8-hydroxyquinoline derivatives were theoretically 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 TD-DFT-based approaches, which allow 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.

Original languageEnglish
JournalInternational Journal of Quantum Chemistry
DOIs
Publication statusAccepted/In press - 2022

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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