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

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

doi:10.1063/1.4723808

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

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

University of Rostock

Research output: Contribution to journal › Article › peer-review

40 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 language	English
Article number	214305
Journal	Journal of Chemical Physics
Volume	136
Issue number	21
DOIs	https://doi.org/10.1063/1.4723808
State	Published - 7 Jun 2012
Externally published	Yes

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title = "Electronic excitation spectrum of the photosensitizer Ir(ppy) 2(bpy) + ",

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.",

author = "Bokarev, {Sergey I.} and Bokareva, {Olga S.} and Oliver K{\"u}hn",

note = "Funding Information: We are grateful to Dr. A. Neubauer (University of Rostock) for providing the experimental spectrum of [Ir(ppy)(bpy)]PF. This work has been financially supported by the BMBF (“Spitzenforschung und Innovation in den Neuen L{\"a}ndern” project “Light2Hydrogen”). 2 6",

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AU - Bokarev, Sergey I.

AU - Bokareva, Olga S.

AU - Kühn, Oliver

N1 - Funding Information: We are grateful to Dr. A. Neubauer (University of Rostock) for providing the experimental spectrum of [Ir(ppy)(bpy)]PF. This work has been financially supported by the BMBF (“Spitzenforschung und Innovation in den Neuen Ländern” project “Light2Hydrogen”). 2 6

PY - 2012/6/7

Y1 - 2012/6/7

N2 - 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.

AB - 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.

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ER -

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

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