Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds - Potential emissive and electron transport materials

Gaenko, Alexander LU ; Devarajan, Ajitha LU ; Tselinskii, IV and Ryde, Ulf LU orcid (2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(25). p.7935-7942
Abstract
Electronic factors influencing the photoluminescence properties and rates of excited state intramolecular proton transfer (ESIPT) reaction of o-hydroxy derivatives of 2,5-diphenyl-1,3,4-oxadiazole have been studied. The potential of these molecules as emissive and electron transport materials in designing improved organic light emitting diodes (OLEDs) has been studied by analyzing possible reasons for the unusually high Stokes shifts and ESIPT reaction rates. Time-dependent density functional theory (TDDFT) methods have been used to calculate the ground and excited state properties of the phototautomers that are the ESIPT reaction products. We study the relative effect of electron-withdrawing substituents on the proton-acceptor moiety and... (More)
Electronic factors influencing the photoluminescence properties and rates of excited state intramolecular proton transfer (ESIPT) reaction of o-hydroxy derivatives of 2,5-diphenyl-1,3,4-oxadiazole have been studied. The potential of these molecules as emissive and electron transport materials in designing improved organic light emitting diodes (OLEDs) has been studied by analyzing possible reasons for the unusually high Stokes shifts and ESIPT reaction rates. Time-dependent density functional theory (TDDFT) methods have been used to calculate the ground and excited state properties of the phototautomers that are the ESIPT reaction products. We study the relative effect of electron-withdrawing substituents on the proton-acceptor moiety and predict that the lowest ESIPT rate (1.9 x 10(11) s(-1)) is achieved with a dimethylamino substituent and that the Stokes shifts are around 11 000 cm(-1) for all three derivatives. (Less)
Please use this url to cite or link to this publication:
author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
110
issue
25
pages
7935 - 7942
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000238446500026
  • scopus:33746431311
ISSN
1520-5215
DOI
10.1021/jp060646z
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
45f48b9f-5584-450b-8ca9-828d7fbd913a (old id 405982)
date added to LUP
2016-04-01 16:37:48
date last changed
2021-04-27 05:39:24
@article{45f48b9f-5584-450b-8ca9-828d7fbd913a,
  abstract     = {Electronic factors influencing the photoluminescence properties and rates of excited state intramolecular proton transfer (ESIPT) reaction of o-hydroxy derivatives of 2,5-diphenyl-1,3,4-oxadiazole have been studied. The potential of these molecules as emissive and electron transport materials in designing improved organic light emitting diodes (OLEDs) has been studied by analyzing possible reasons for the unusually high Stokes shifts and ESIPT reaction rates. Time-dependent density functional theory (TDDFT) methods have been used to calculate the ground and excited state properties of the phototautomers that are the ESIPT reaction products. We study the relative effect of electron-withdrawing substituents on the proton-acceptor moiety and predict that the lowest ESIPT rate (1.9 x 10(11) s(-1)) is achieved with a dimethylamino substituent and that the Stokes shifts are around 11 000 cm(-1) for all three derivatives.},
  author       = {Gaenko, Alexander and Devarajan, Ajitha and Tselinskii, IV and Ryde, Ulf},
  issn         = {1520-5215},
  language     = {eng},
  number       = {25},
  pages        = {7935--7942},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds - Potential emissive and electron transport materials},
  url          = {http://dx.doi.org/10.1021/jp060646z},
  doi          = {10.1021/jp060646z},
  volume       = {110},
  year         = {2006},
}