Photophysical properties of the triangular [Au(HN & xe001;COH)](3) complex and its dimer

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Greiner , J , Valiev , R R & Sundholm , D 2020 , ' Photophysical properties of the triangular [Au(HN & xe001;COH)](3) complex and its dimer ' , Physical Chemistry Chemical Physics , vol. 22 , no. 18 , pp. 10314-10321 . https://doi.org/10.1039/d0cp01406k

Title: Photophysical properties of the triangular [Au(HN & xe001;COH)](3) complex and its dimer
Author: Greiner, Jonas; Valiev, Rashid R.; Sundholm, Dage
Contributor organization: Institute for Atmospheric and Earth System Research (INAR)
Department of Chemistry
Date: 2020-05-14
Language: eng
Number of pages: 8
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/d0cp01406k
URI: http://hdl.handle.net/10138/329217
Abstract: Rate constants for radiative and non-radiative transitions of the [Au(HN & xe001;COH)](3) complex and its dimer were calculated within the Herzberg-Teller approximation based on quantum mechanical principles. A high triplet quantum yield was estimated for the monomer. Internal conversion (IC) was found to be the major competing process to the intersystem crossing (ISC) from the lowest excited singlet state (S-1) to the lowest triplet state (T-1). ISC and IC from the spin-mixed T & x303;(1) state also dominate the triplet relaxation process resulting in a negligible phosphorescence quantum yield for the monomer. The IC and ISC rate constants of the dimer are considerably smaller due to much lower Franck-Condon factors. For the dimer a triplet quantum yield of 0.71 was estimated using the extended multi-configuration quasi-degenerate second-order perturbation theory (XMCQDPT2) method to calculate the transition energies. Fluorescence is the major competing process to the ISC relaxation of the S-1 state of the dimer. The ISC and IC processes are insignificant for the relaxation of the T-1 state, resulting in unity phosphorescence quantum yield. The high triplet and phosphorescence quantum yields of the [Au(HN & xe001;COH)](3) dimer make it and its higher oligomers potential candidates as dopants for phosphorescent organic light emitting diodes and as down-converters in solid-state lighting systems.
Subject: LIGHT-EMITTING DEVICES
AUXILIARY BASIS-SETS
ELECTRONIC-STRUCTURE
AUROPHILIC INTERACTIONS
GOLD(I)
IMPLEMENTATION
LUMINESCENCE
ATTRACTION
SOLVOLUMINESCENCE
APPROXIMATION
114 Physical sciences
116 Chemical sciences
Peer reviewed: Yes
Usage restriction: openAccess
Self-archived version: acceptedVersion


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