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Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
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2013 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 111, no 9-11, 1526-1538 p.Article in journal (Refereed) Published
Abstract [en]

We report density functional theory (DFT) calculations providing the infrared and Raman spectra of [Ru(II)(bpy)(3-n)(dcbpy)(n)](2+) and [Rh(III)(bpy)(3-n)(dcbpy)(n)](3+) complexes, where bpy = 2,2-bipyridyl, dcbpy = 4,4-dicarboxy-2,2-bipyridyl, and n = 0, 1, 2, 3, studied in the context of dye-sensitised solar cells. We compare and contrast the role of the metallic ion and of the COOH groups on the vibration and phosphorescence properties of these complexes. The vibrational spectra are not very sensitive to the replacement of the metal ion, but the presence of carboxyl groups leads to a richer spectrum due to the additional bands caused by the COOH groups. Comparison with the limited experimental data available allowed the assignment of the Raman bands. The calculated phosphorescence lifetimes suffer only modest changes when the COOH groups are introduced but vary significantly when changing the metal ion, being two orders of magnitude larger for Rh(III) than for the Ru(II) complexes.

Place, publisher, year, edition, pages
2013. Vol. 111, no 9-11, 1526-1538 p.
Keyword [en]
ruthenium complexes, rhodium complexes, 2, 2 '-bipyridyl, 4, 4 '-dicarboxy-2, 2 '-bipyridyl, density functional theory, infrared spectra, Raman spectra, phosphorescence
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URN: urn:nbn:se:kth:diva-129131DOI: 10.1080/00268976.2013.777811ISI: 000323409600046ScopusID: 2-s2.0-84882452406OAI: diva2:652287

QC 20130930

Available from: 2013-09-30 Created: 2013-09-19 Last updated: 2013-09-30Bibliographically approved

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Minaev, Boris F.Ågren, Hans
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