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Lookup NU author(s): Dr Theo Keane
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© 2019 The Royal Society of Chemistry.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.
Author(s): Keane T, Rees TW, Baranoff E, Curchod BFE
Publication type: Article
Publication status: Published
Journal: Journal of Materials Chemistry C
Print publication date: 14/06/2019
Online publication date: 11/02/2019
Acceptance date: 11/02/2019
ISSN (print): 2050-7534
ISSN (electronic): 2050-7526
Publisher: Royal Society of Chemistry
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