Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+.
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.
Institut für Physik, Universität Rostock, Universitätsplatz 3, D-18055 Rostock, Germany. sergey.bokarev@uni-rostock.de
Sergey I
SI
Bokarev
Olga S
OS
Bokareva
Oliver
O
Kühn
D015082:2,2'-Dipyridyl / Q000737:chemistry*; D007495:Iridium / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D017319:Photosensitizing Agents / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet
D009942:Organometallic Compounds; D017319:Photosensitizing Agents; D011725:Pyridines; D007495:Iridium; D015082:2,2'-Dipyridyl