The University of Southampton
University of Southampton Institutional Repository

Theoretical study on the electronic structure of triphenyl sulfonium salts: electronic excitation and electron transfer processes

Theoretical study on the electronic structure of triphenyl sulfonium salts: electronic excitation and electron transfer processes
Theoretical study on the electronic structure of triphenyl sulfonium salts: electronic excitation and electron transfer processes

Density functional theory (DFT) and Time Dependent DFT calculations on triphenyl sulfonium cation (TPS) and the salts of TPS with triflate, nonaflate, perfluoro-1-octanesulfonate and hexafluoro antimonate anions are presented. These systems are widely used as cationic photoinitiators and as electron ejection layer for polymer light-emitting diodes. While some differences exist in the electronic structure of the different salts, their lowest energy intense absorption maxima are calculated at nearly the same energy for all systems. The first excited state of TPS and of the TPS salts is dissociating. Electron addition to the TPS salts lowers their energy by 1.0-1.33 eV.

0009-2614
63-68
Petsalakis, Ioannis D.
fa1d2c2e-5c95-40dc-ad85-85f0374402d4
Theodorakopoulos, Giannoula
cd4de8da-b206-4b04-8a25-d35108628cba
Lathiotakis, Nektarios N.
90aa3854-f67b-4e0e-bd1f-b0448b258131
Georgiadou, Dimitra G.
84977176-3678-4fb3-a3dd-2044a49c853b
Vasilopoulou, Maria
aad1381e-d091-4090-8c7c-b74bed22393d
Argitis, Panagiotis
ab9c4ea6-3dd2-4e34-935d-81bfb360f358
Petsalakis, Ioannis D.
fa1d2c2e-5c95-40dc-ad85-85f0374402d4
Theodorakopoulos, Giannoula
cd4de8da-b206-4b04-8a25-d35108628cba
Lathiotakis, Nektarios N.
90aa3854-f67b-4e0e-bd1f-b0448b258131
Georgiadou, Dimitra G.
84977176-3678-4fb3-a3dd-2044a49c853b
Vasilopoulou, Maria
aad1381e-d091-4090-8c7c-b74bed22393d
Argitis, Panagiotis
ab9c4ea6-3dd2-4e34-935d-81bfb360f358

Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Lathiotakis, Nektarios N., Georgiadou, Dimitra G., Vasilopoulou, Maria and Argitis, Panagiotis (2014) Theoretical study on the electronic structure of triphenyl sulfonium salts: electronic excitation and electron transfer processes. Chemical Physics Letters, 601, 63-68. (doi:10.1016/j.cplett.2014.03.086).

Record type: Article

Abstract

Density functional theory (DFT) and Time Dependent DFT calculations on triphenyl sulfonium cation (TPS) and the salts of TPS with triflate, nonaflate, perfluoro-1-octanesulfonate and hexafluoro antimonate anions are presented. These systems are widely used as cationic photoinitiators and as electron ejection layer for polymer light-emitting diodes. While some differences exist in the electronic structure of the different salts, their lowest energy intense absorption maxima are calculated at nearly the same energy for all systems. The first excited state of TPS and of the TPS salts is dissociating. Electron addition to the TPS salts lowers their energy by 1.0-1.33 eV.

Full text not available from this repository.

More information

Accepted/In Press date: 28 March 2014
e-pub ahead of print date: 4 April 2014
Published date: 9 May 2014

Identifiers

Local EPrints ID: 440521
URI: http://eprints.soton.ac.uk/id/eprint/440521
ISSN: 0009-2614
PURE UUID: 92672092-4abf-492f-9a0c-009fc7deeb72
ORCID for Dimitra G. Georgiadou: ORCID iD orcid.org/0000-0002-2620-3346

Catalogue record

Date deposited: 06 May 2020 16:31
Last modified: 07 Oct 2020 02:27

Export record

Altmetrics

Contributors

Author: Ioannis D. Petsalakis
Author: Giannoula Theodorakopoulos
Author: Nektarios N. Lathiotakis
Author: Maria Vasilopoulou
Author: Panagiotis Argitis

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×