INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES

INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES

ABSTRACT In this study 2,3-dicyanopyrazine based acceptor was combined with donors to obtain Donor-Acceptor type potential thermally activated delayed fluorescence (TADF) emitters (1-10). All molecules’ structural and electronic properties were computed theoretically at the level of Densit...

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Autores principales: irak,Zeynep Turhan, Gümüs,Aysegül, Gümüs,Selcuk
Lenguaje:English
Publicado: Sociedad Chilena de Química 2019
Materias:
TADF
pyrazine
donor-acceptor
RISC
TDDFT
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104303
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spelling oai:scielo:S0717-970720190001043032019-04-11INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVESirak,Zeynep TurhanGümüs,AysegülGümüs,Selcuk TADF pyrazine donor-acceptor RISC TDDFT ABSTRACT In this study 2,3-dicyanopyrazine based acceptor was combined with donors to obtain Donor-Acceptor type potential thermally activated delayed fluorescence (TADF) emitters (1-10). All molecules’ structural and electronic properties were computed theoretically at the level of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT) with the application of three different hybrid functionals. Most of the designed structures have been found to possess the potential to be TADF compounds because they have very narrow energy gap between their first excited singlet and triplet states. As a result, 6-10 molecular pyrazine derivative has been calculated as the best candidate for the purpose. Moreover, having 0.90 eV interfrontier molecular orbital energy band gap, compound 6 has a very strong potential to serve as an efficient OLED material.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.64 n.1 20192019-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104303en10.4067/s0717-97072019000104303
institution Scielo Chile
collection Scielo Chile
language English
topic TADF
pyrazine
donor-acceptor
RISC
TDDFT
spellingShingle TADF
pyrazine
donor-acceptor
RISC
TDDFT
irak,Zeynep Turhan
Gümüs,Aysegül
Gümüs,Selcuk
INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
description ABSTRACT In this study 2,3-dicyanopyrazine based acceptor was combined with donors to obtain Donor-Acceptor type potential thermally activated delayed fluorescence (TADF) emitters (1-10). All molecules’ structural and electronic properties were computed theoretically at the level of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT) with the application of three different hybrid functionals. Most of the designed structures have been found to possess the potential to be TADF compounds because they have very narrow energy gap between their first excited singlet and triplet states. As a result, 6-10 molecular pyrazine derivative has been calculated as the best candidate for the purpose. Moreover, having 0.90 eV interfrontier molecular orbital energy band gap, compound 6 has a very strong potential to serve as an efficient OLED material.
author irak,Zeynep Turhan
Gümüs,Aysegül
Gümüs,Selcuk
author_facet irak,Zeynep Turhan
Gümüs,Aysegül
Gümüs,Selcuk
author_sort irak,Zeynep Turhan
title INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
title_short INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
title_full INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
title_fullStr INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
title_full_unstemmed INVESTIGATION OF TADF PROPERTIES OF NOVEL DONOR-ACCEPTOR TYPE PYRAZINE DERIVATIVES
title_sort investigation of tadf properties of novel donor-acceptor type pyrazine derivatives
publisher Sociedad Chilena de Química
publishDate 2019
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104303
work_keys_str_mv AT irakzeynepturhan investigationoftadfpropertiesofnoveldonoracceptortypepyrazinederivatives
AT gumusaysegul investigationoftadfpropertiesofnoveldonoracceptortypepyrazinederivatives
AT gumusselcuk investigationoftadfpropertiesofnoveldonoracceptortypepyrazinederivatives
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