The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism

María Joaquina Beltrán-Leiva, Eduardo Solis-Céspedes, Dayán Páez-Hernández

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

A fragmentation scheme combined with a series of theoretical approximations like TD-DFT, and multiconfigurational CASSCF/NEVPT2 methods, has been used to describe the photophysical phenomena associated with the antenna effect and lanthanide ion emission. The theoretical protocol was used in (Cp2Ph)3Tb and (Cp2Ph)TbCl2(THF)3, where Cp2Ph= diphenylcyclopentadienyl and THF = tetrahydrofuran, organometallic complexes recently reported by Roitershteinet al.(Inorg. Chem., 2018,57, 10199) The excited-state dynamic of the antenna ligand shows an important vibronic coupling associated with the radiative and non-radiative process with rate constants in the order normally reported for organic molecules. The methodology proposed herein allows a justification of the back-energy transfer observed experimentally in the (Cp2Ph)3Tb complex and the efficient energy transfer mechanism in (Cp2Ph)TbCl2(THF)3, thus proving to be a robust tool in the determination of the sensitization pathways in organometallic lanthanide complexes.

Original languageEnglish
Pages (from-to)7444-7450
Number of pages7
JournalDalton Transactions
Volume49
Issue number22
DOIs
Publication statusPublished - 14 Jun 2020

ASJC Scopus subject areas

  • Inorganic Chemistry

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