Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs

Using polarizable continuum model, QM/MM and effective fragment potential (EFP) approaches, exciplex luminescence at the interface of two organic semiconductors, electron transporter B3PYMPM and hole transporter CBP, was simulated taking into account their environment. The effects of multiple nonequ...

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Published inMendeleev communications Vol. 35; no. 3; pp. 320 - 323
Main Authors Dubinets, Nikita Olegovich, Freidzon, Alexandra Ya
Format Journal Article
LanguageEnglish
Russian
Published 2025
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Abstract Using polarizable continuum model, QM/MM and effective fragment potential (EFP) approaches, exciplex luminescence at the interface of two organic semiconductors, electron transporter B3PYMPM and hole transporter CBP, was simulated taking into account their environment. The effects of multiple nonequilibrium molecular conformations in the sample and the polarizable environment of the chromophores were analyzed. It was found that EFP provides the best description of the environment, making it possible to include both structural effects and molecular polarizability.
AbstractList Using polarizable continuum model, QM/MM and effective fragment potential (EFP) approaches, exciplex luminescence at the interface of two organic semiconductors, electron transporter B3PYMPM and hole transporter CBP, was simulated taking into account their environment. The effects of multiple nonequilibrium molecular conformations in the sample and the polarizable environment of the chromophores were analyzed. It was found that EFP provides the best description of the environment, making it possible to include both structural effects and molecular polarizability.
Author Dubinets, Nikita Olegovich
Freidzon, Alexandra Ya
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  givenname: Alexandra Ya
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  organization: Weizmann Institute of Science, 7610001 Rehovot, Israel, National Research Nuclear University MEPhI, 115409 Moscow, Russian Federation
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Cites_doi 10.1063/1.463096
10.1021/acs.jpca.5b03877
10.1002/jcc.25149
10.1063/1.2757204
10.1021/ar950140r
10.1021/am507050g
10.1016/S0379-6779(00)00278-2
10.1016/0022-2836(76)90311-9
10.1002/9781119129271.ch6
10.1021/ja9621760
10.1016/S1574-1400(07)03010-1
10.1002/wcms.1327
10.1063/1.3672836
10.1063/5.0005188
10.1002/wcms.81
10.1021/acs.jpca.1c10386
10.1002/9783527691722.ch10
10.1021/ja00214a001
10.3389/fchem.2019.00306
10.1021/acs.jpca.7b01701
10.1021/ja00124a002
10.1016/j.softx.2015.06.001
10.1039/B508541A
10.1063/1.464304
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References ref-10.71267-mendc1395-1-7-1-0
ref-10.71267-mendc1395-1-19-1-0
ref-10.71267-mendc1395-1-22-1-0
ref-10.71267-mendc1395-1-20-1-0
ref-10.71267-mendc1395-1-16-1-0
ref-10.71267-mendc1395-1-23-1-0
ref-10.71267-mendc1395-1-10-1-0
ref-10.71267-mendc1395-1-8-1-0
ref-10.71267-mendc1395-1-2-1-0
ref-10.71267-mendc1395-1-12-1-0
ref-10.71267-mendc1395-1-4-1-0
ref-10.71267-mendc1395-1-14-1-0
ref-10.71267-mendc1395-1-6-1-0
ref-10.71267-mendc1395-1-1-1-0
ref-10.71267-mendc1395-1-13-1-0
ref-10.71267-mendc1395-1-18-1-0
ref-10.71267-mendc1395-1-21-1-0
ref-10.71267-mendc1395-1-24-1-0
ref-10.71267-mendc1395-1-9-1-0
ref-10.71267-mendc1395-1-11-1-0
ref-10.71267-mendc1395-1-5-1-0
ref-10.71267-mendc1395-1-17-1-0
ref-10.71267-mendc1395-1-3-1-0
ref-10.71267-mendc1395-1-15-1-0
References_xml – ident: ref-10.71267-mendc1395-1-17-1-0
  doi: 10.1063/1.463096
– ident: ref-10.71267-mendc1395-1-6-1-0
  doi: 10.1021/acs.jpca.5b03877
– ident: ref-10.71267-mendc1395-1-14-1-0
  doi: 10.1002/jcc.25149
– ident: ref-10.71267-mendc1395-1-5-1-0
  doi: 10.1063/1.2757204
– ident: ref-10.71267-mendc1395-1-11-1-0
  doi: 10.1021/ar950140r
– ident: ref-10.71267-mendc1395-1-2-1-0
  doi: 10.1021/am507050g
– ident: ref-10.71267-mendc1395-1-4-1-0
  doi: 10.1016/S0379-6779(00)00278-2
– ident: ref-10.71267-mendc1395-1-9-1-0
  doi: 10.1016/0022-2836(76)90311-9
– ident: ref-10.71267-mendc1395-1-13-1-0
  doi: 10.1002/9781119129271.ch6
– ident: ref-10.71267-mendc1395-1-24-1-0
  doi: 10.1021/ja9621760
– ident: ref-10.71267-mendc1395-1-12-1-0
  doi: 10.1016/S1574-1400(07)03010-1
– ident: ref-10.71267-mendc1395-1-20-1-0
  doi: 10.1002/wcms.1327
– ident: ref-10.71267-mendc1395-1-1-1-0
  doi: 10.1063/1.3672836
– ident: ref-10.71267-mendc1395-1-21-1-0
  doi: 10.1063/5.0005188
– ident: ref-10.71267-mendc1395-1-19-1-0
  doi: 10.1002/wcms.81
– ident: ref-10.71267-mendc1395-1-8-1-0
  doi: 10.1021/acs.jpca.1c10386
– ident: ref-10.71267-mendc1395-1-3-1-0
  doi: 10.1002/9783527691722.ch10
– ident: ref-10.71267-mendc1395-1-23-1-0
  doi: 10.1021/ja00214a001
– ident: ref-10.71267-mendc1395-1-7-1-0
  doi: 10.3389/fchem.2019.00306
– ident: ref-10.71267-mendc1395-1-15-1-0
  doi: 10.1021/acs.jpca.7b01701
– ident: ref-10.71267-mendc1395-1-10-1-0
  doi: 10.1021/ja00124a002
– ident: ref-10.71267-mendc1395-1-22-1-0
  doi: 10.1016/j.softx.2015.06.001
– ident: ref-10.71267-mendc1395-1-18-1-0
  doi: 10.1039/B508541A
– ident: ref-10.71267-mendc1395-1-16-1-0
  doi: 10.1063/1.464304
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Title Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs
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