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Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes

Keane, Theo; Rees, Thomas W.; Baranoff, Etienne D.; Curchod, Basile F.E.

Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes Thumbnail


Authors

Theo Keane

Thomas W. Rees

Etienne D. Baranoff



Abstract

In this work, we investigate the factors influencing the shape of the low-energy tail of the absorption spectrum of a homoleptic biscyclometalated ruthenium complex with terdentate ligands [Rees et al., Inorganic Chemistry, 2017, 56, 9903] by combining an advanced theoretical strategy and the synthesis of an analogous Osmium complex. The theoretical protocol merges relativistic linear-response time-dependent density functional theory and the nuclear ensemble approach, permitting to shed light on the influence of spin-orbit coupling and non-Condon effects on the theoretical absorption spectra of these rather large metal complexes.

Citation

Keane, T., Rees, T. W., Baranoff, E. D., & Curchod, B. F. (2019). Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes. Journal of Materials Chemistry C Materials for optical and electronic devices, 7(22), 6564--6570. https://doi.org/10.1039/c8tc06403b

Journal Article Type Article
Acceptance Date Feb 11, 2019
Online Publication Date Feb 11, 2019
Publication Date Jun 14, 2019
Deposit Date Feb 11, 2019
Publicly Available Date Mar 29, 2024
Journal Journal of Materials Chemistry C Materials for optical and electronic devices
Print ISSN 2050-7526
Electronic ISSN 2050-7534
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 7
Issue 22
Pages 6564--6570
DOI https://doi.org/10.1039/c8tc06403b

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