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Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes

Thorp-Greenwood, Flora Lottie, Platts, James Alexis and Coogan, Michael Peter 2014. Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes. Polyhedron 67 , pp. 505-512. 10.1016/j.poly.2013.09.033

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Abstract

ynthetic, spectroscopic and theoretical methods are used to probe the photophysics of five rhenium polypyridyl tricarbonyl complexes, which exhibit strong phosphorescence behaviour. Particular focus is placed on the effect of polypyridyl ligand structure on absorption and emission properties, for instance by extending conjugation or by addition of electron donating groups. Experimental methods are performed in a consistent and controlled manner, thereby giving data that is ideally suited for comparison with theory. Modifications in ligand structure give rise to large changes in absorption energies, but rather smaller differences in emission. Density functional theory (DFT) and its time-dependent formulation (TD-DFT) perform rather better in predicting emission than absorption. The effect of environment on photo-physical properties was probed theoretically by protonating nitrogen(s) of dipyrido[3,2-a:2′,3′-c]phenazine (dppz). This has a large effect on calculated spectra and leads to more complex patterns of absorption and emission that require spin–orbit coupling to be included in DFT calculations for full explanation.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Additional Information: Rhenium; Phosphorescence; Charge transfer; Density functional theory
Publisher: Elsevier
ISSN: 0277-5387
Last Modified: 12 Aug 2019 14:28
URI: http://orca.cf.ac.uk/id/eprint/57291

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