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Issue 22, 2019
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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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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
J. Mater. Chem. C, 2019,7, 6564-6570

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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, 7, 6564
    DOI: 10.1039/C8TC06403B

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