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Updated: May 21, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+
Sergey I Bokarev1, Olga S Bokareva, Oliver Kühn
1Institut für Physik, Universität Rostock, Universitätsplatz 3, D-18055 Rostock, Germany. sergey.bokarev@uni-rostock.de
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 CASSCF∕CASPT2 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.
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