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

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

doi:10.1039/C8TC06403B

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

Theo Keane,*^a^b Thomas W. Rees,^c Etienne Baranoff^c and Basile F. E. Curchod*^d

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* Corresponding authors

^a Department of Chemistry, University of Sheffield, Brook Hill, Sheffield, UK
E-mail: t.keane@shef.ac.uk

^b School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne, UK

^c School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK

^d Department of Chemistry, Durham University, South Road, Durham DH1 3LE, UK
E-mail: basile.f.curchod@durham.ac.uk

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.

This article is part of the themed collection: Functional Organic Materials for Optoelectronic Applications

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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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Journal of Materials Chemistry C

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

Abstract

Supplementary files

Publication details

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

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