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

José M. López-De-Luzuriaga, Miguel Monge, M. Elena Olmos, María Rodríguez-Castillo, Inés Soldevilla, Dage Sundholm, Rashid R. Valiev

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)14236-14244
Number of pages9
JournalInorganic Chemistry
Volume59
Issue number19
DOIs
Publication statusPublished - 5 Oct 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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