Publication details for Dr Basile CurchodKeane, 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.
- Publication type: Journal Article
- ISSN/ISBN: 2050-7526 (print), 2050-7534 (electronic)
- DOI: 10.1039/C8TC06403B
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.