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Inorganics 2017, 5(2), 23; doi:10.3390/inorganics5020023

Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications

Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany
Current address: Becker & Hickl GmbH, Nahmitzer Damm 30, 12277 Berlin, Germany
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Received: 28 February 2017 / Revised: 7 April 2017 / Accepted: 8 April 2017 / Published: 12 April 2017
(This article belongs to the Special Issue Photochemical Water Splitting)
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Abstract

Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir(C^N)2(N^N)]+ has been studied theoretically by means of an optimally-tuned long-range separated density functional. Focusing on the steady-state absorption spectra, correlations between the chemical modification of both ligand types with the natures of the relevant dark and bright electronic states are revealed. Understanding such correlations builds up a basis for the rational design of efficient photocatalytic systems. View Full-Text
Keywords: photosensitizers; photochemistry; photophysics; absorption; optimally-tuned range-separated hybrid density functional photosensitizers; photochemistry; photophysics; absorption; optimally-tuned range-separated hybrid density functional
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Bokareva, O.S.; Möhle, T.; Neubauer, A.; Bokarev, S.I.; Lochbrunner, S.; Kühn, O. Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications. Inorganics 2017, 5, 23.

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