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  Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior?

Escudero, D., & Thiel, W. (2014). Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior? Inorganic Chemistry, 53(20), 11015-11019. doi:10.1021/ic501430x.

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ic501430x_si_001.pdf (Supplementary material), 398KB
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Escudero, Daniel1, Author              
Thiel, Walter1, Author              
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1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: In this Article, we address the complexity of the emissive processes of a square-planar heteroleptic Pt(II) complex bearing 2-phenylpyridine (ppy) as cyclometalated ligand and an acetylacetonate derivative (dbm) as ancillary ligand. The origins of emission were identified with the help of density functional theory (DFT) and quadratic response (QR) time-dependent (TD)-DFT calculations including spin–orbit coupling (SOC). To unveil the photodeactivation mechanisms, we explored the triplet potential energy surfaces and computed the SOCs and the radiative decay rates (kr) from possible emissive states. We find that emission likely originates from a higher-lying 3MLCT/3LLCT state and not from the Kasha-like 3MLCT/3LCdbm state. The temperature-dependent nonradiative deactivation mechanisms were also elucidated. The active role of metal-centered (3MC) triplet excited states is confirmed for these deactivation pathways.

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Language(s): eng - English
 Dates: 2014-06-192014-10-072014-10-20
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic501430x
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: 5 Volume / Issue: 53 (20) Sequence Number: - Start / End Page: 11015 - 11019 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669