Electronic excitation spectrum of the photosensitizer Ir(ppy) 2(bpy) +

Sergey I. Bokarev, Olga S. Bokareva, Oliver Kühn

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38 Scopus citations

Abstract

The vertical singlet-singlet and singlet-triplet electronic excitation energies of bis(2-phenylpyridinato-)(2,2 -bipyridine) iridium(III) (Ir(ppy) 2(bpy) are calculated on the basis of a comparative quantum chemical study using wave function methods such as CASSCFCASPT2 and density functional theory (TDDFT) with local and range-separated functionals. The TDDFT results show a strong dependence of the charge-transfer transition energies on the amount of the exact exchange in the functional. In general, TDDFT with range-separated functionals provides a good agreement with the experimental spectra. As a result a new assignment of the absorption spectrum of the title compound is proposed.

Original languageEnglish
Article number214305
JournalJournal of Chemical Physics
Volume136
Issue number21
DOIs
StatePublished - 7 Jun 2012
Externally publishedYes

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