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Durham University

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Publication details for Dr Basile Curchod

Keane, Theo, Rees, Thomas W., Baranoff, Etienne D. & Curchod, Basile F. E. (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 7(22): 6564-6570.

Author(s) from Durham

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.