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Issue 10, 2014
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Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2(bpy)]+ photosensitizer during photocatalytic water reduction

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Abstract

The photoreduction of the bis(2-phenylpyridinato-)(2,2′-bipyridine)iridium(III) ion ([Ir(ppy)2(bpy)]+), used as a photosensitizer in photocatalytic water splitting, by triethylamine was studied by means of UV/VIS, XANES, and EPR spectroscopies, supported by theoretical calculations at density functional theory (DFT) and complete active space self-consistent field (CASSCF/CASPT2) levels. The combination of these methods suggests a predominant bpy localization of the spin-density of the unpaired electron with notable delocalization to the Ir center. This is particularly evident from EPR and theoretical results and leads to broad EPR lines and a large anisotropy of the g-factor.

Graphical abstract: Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2(bpy)]+ photosensitizer during photocatalytic water reduction

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Publication details

The article was received on 21 nóv. 2013, accepted on 10 jan. 2014 and first published on 13 jan. 2014


Article type: Paper
DOI: 10.1039/C3CP54922D
Citation: Phys. Chem. Chem. Phys., 2014,16, 4789-4796
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    Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2(bpy)]+ photosensitizer during photocatalytic water reduction

    S. I. Bokarev, D. Hollmann, A. Pazidis, A. Neubauer, J. Radnik, O. Kühn, S. Lochbrunner, H. Junge, M. Beller and A. Brückner, Phys. Chem. Chem. Phys., 2014, 16, 4789
    DOI: 10.1039/C3CP54922D

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