Perhalophenyl Three-Coordinate Gold(I) Complexes as TADF Emitters : A Photophysical Study from Experimental and Computational Viewpoints

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Lopez-de-Luzuriaga , J M , Monge , M , Elena Olmos , M , Rodriguez-Castillo , M , Soldevilla , I , Sundholm , D & Valiev , R R 2020 , ' Perhalophenyl Three-Coordinate Gold(I) Complexes as TADF Emitters : A Photophysical Study from Experimental and Computational Viewpoints ' , Inorganic Chemistry , vol. 59 , no. 19 , pp. 14236-14244 . https://doi.org/10.1021/acs.inorgchem.0c02018

Title: Perhalophenyl Three-Coordinate Gold(I) Complexes as TADF Emitters : A Photophysical Study from Experimental and Computational Viewpoints
Author: Lopez-de-Luzuriaga, Jose M.; Monge, Miguel; Elena Olmos, M.; Rodriguez-Castillo, Maria; Soldevilla, Ines; Sundholm, Dage; Valiev, Rashid R.
Contributor organization: Department of Chemistry
Date: 2020-10-05
Language: eng
Number of pages: 9
Belongs to series: Inorganic Chemistry
ISSN: 0020-1669
DOI: https://doi.org/10.1021/acs.inorgchem.0c02018
URI: http://hdl.handle.net/10138/337917
Abstract: We report the synthesis of novel perhalophenyl three- coordinated gold( I) complexes using 1,2- bis-(diphenylphosphino)benzene (dppBz) as the chelating ligand and [AuR(tht)] (R = C6F5, C6Cl2F3, C6Cl5) as the perhalophenyl-gold(I) source, leading to [AuR(dppBz)] (R = C6F5 (1), C6Cl2F3 (2), C6Cl5 (3)) complexes. The solid-state structures of compounds 2 and 3 consist of discrete three-coordinated Au(I) complexes, which show a distorted trigonal planar geometry for the gold center with dissimilar Au-P distances. The distorted structural arrangement is closely related to its photophysical properties. The studied complexes display very intense emissions at room temperature (RT) and at 77 K in the solid state. Studies of the emissive properties of the complexes at different temperatures suggest that the emissions are phosphorescent at 77 K and exhibit thermally activated delayed fluorescence (TADF) at RT. First-principle calculations of the photophysical processes yielded rate constants for intersystem crossing and reverse intersystem crossing that are in excellent agreement with experimental data.
Subject: ACTIVATED DELAYED FLUORESCENCE
LIGHT-EMITTING-DIODES
COPPER(I) COMPLEXES
METAL
LUMINESCENCE
TRIPHENYLPHOSPHINE
ADDUCTS
COORDINATION
CHEMISTRY
LIGANDS
116 Chemical sciences
Peer reviewed: Yes
Rights: unspecified
Usage restriction: openAccess
Self-archived version: acceptedVersion


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