Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications

Olga S. Bokareva; Tobias Möhle; Antje Neubauer; Sergey I. Bokarev; Stefan Lochbrunner; Oliver Kühn

doi:10.3390/inorganics5020023

Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications

Olga S. Bokareva, Tobias Möhle, Antje Neubauer, Sergey I. Bokarev, Stefan Lochbrunner, Oliver Kühn

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

11 Scopus citations

Abstract

February 2017; Accepted: 8 April 2017; Published: 12 April 2017 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.

Original language	English
Article number	23
Journal	Inorganics
Volume	5
Issue number	2
DOIs	https://doi.org/10.3390/inorganics5020023
State	Published - 1 Jun 2017
Externally published	Yes

Keywords

Absorption
Optimally-tuned range-separated hybrid density functional
Photochemistry
Photophysics
Photosensitizers

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10.3390/inorganics5020023

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title = "Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications",

abstract = "February 2017; Accepted: 8 April 2017; Published: 12 April 2017 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.",

keywords = "Absorption, Optimally-tuned range-separated hybrid density functional, Photochemistry, Photophysics, Photosensitizers",

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T1 - Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications

AU - Bokareva, Olga S.

AU - Möhle, Tobias

AU - Neubauer, Antje

AU - Bokarev, Sergey I.

AU - Lochbrunner, Stefan

AU - Kühn, Oliver

PY - 2017/6/1

Y1 - 2017/6/1

N2 - February 2017; Accepted: 8 April 2017; Published: 12 April 2017 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.

AB - February 2017; Accepted: 8 April 2017; Published: 12 April 2017 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.

KW - Absorption

KW - Optimally-tuned range-separated hybrid density functional

KW - Photochemistry

KW - Photophysics

KW - Photosensitizers

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U2 - 10.3390/inorganics5020023

DO - 10.3390/inorganics5020023

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JO - Inorganics

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ER -

Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications

Abstract

Keywords

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