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

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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 [T. W. Rees et al., Inorg. Chem., 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.

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

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Publication details

The article was received on 19 Dec 2018, accepted on 11 Feb 2019 and first published on 11 Feb 2019


Article type: Paper
DOI: 10.1039/C8TC06403B
Citation: J. Mater. Chem. C, 2019, Advance Article

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

    T. Keane, T. W. Rees, E. Baranoff and B. F. E. Curchod, J. Mater. Chem. C, 2019, Advance Article , DOI: 10.1039/C8TC06403B

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