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

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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 Roitershtein et 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.

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

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Article information


Submitted
25 Mar 2020
Accepted
05 May 2020
First published
05 May 2020

Dalton Trans., 2020, Advance Article
Article type
Paper

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

M. J. Beltrán-Leiva, E. Solis-Céspedes and D. Páez-Hernández, Dalton Trans., 2020, Advance Article , DOI: 10.1039/D0DT01132K

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