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Research Article
K. Uzun
Karadeniz Technical University: Karadeniz Teknik Universitesi
Corresponding Author
ORCiD: https://orcid.org/0000-0001-9751-0952
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This work is licensed under a CC BY 4.0 License. Read Full License
In this paper, three organic semiconductors which are 9-(5-nitropyridin-2-aminoethyl)iminiomethyl-anthracene( a )and Nꞌ -((pyren-4-yl)methylene)isonicotinohydrazide ( b ), and novel organic semiconductor N -(2-((pyren-4-yl)methyleneamino)ethyl)-5-nitropyridin-2-amine ( c ) have been prepared. Their structure have been assessed using NMR and elemental analysis techniques. While compound (a) and compound (c) have same wing unit ((5-nitropyridin-2-aminoethyl) iminiomethyl), compounds (b) and (c) have same core unit (5-nitropyridin-2-amine). Based upon TD-DFT and Marcus theories, we have explored the effect of molecular structure on the opto-electronic properties for OLED applications. Our results show that, wing units of molecules effects the opto-electronics properties a lot than core units. Such that, compounds (a) and (c) which have same wing unit, have been exhibited quite similar behaviours from points of both structural and opto-electronic parameters. Wheares, similar sitiation has not been observed for compounds (b) and (c) which have same core unit. More importantly accordingly our results, compounds (a) and (c) exhibit obvious advantages for organic electronic devices in terms of calculated opto-electronic and charge transport properties such as with better absorption and emission parameters, lower energy gaps and reorganization energies, higher charge mobility, etc.
Keywords
DFT, reorganization energy, opto-electronic properties, pyrene, anthracene
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CURRENT STATUS: Under Review
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Posted 10 Mar, 2021
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Received 10 Mar, 2021
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This preprint is under consideration at Journal of Molecular Modeling. A preprint is a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
K. Uzun
Karadeniz Technical University: Karadeniz Teknik Universitesi
Corresponding Author
ORCiD: https://orcid.org/0000-0001-9751-0952
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Under Review
Version 1
Posted 10 Mar, 2021
No community comments so far
Reviews received
Received 10 Mar, 2021
Reviewers invited
Invitations sent on 02 Mar, 2021
Editor invited
On 23 Feb, 2021
Editor assigned
On 22 Feb, 2021
First submitted
On 19 Feb, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In this paper, three organic semiconductors which are 9-(5-nitropyridin-2-aminoethyl)iminiomethyl-anthracene( a )and Nꞌ -((pyren-4-yl)methylene)isonicotinohydrazide ( b ), and novel organic semiconductor N -(2-((pyren-4-yl)methyleneamino)ethyl)-5-nitropyridin-2-amine ( c ) have been prepared. Their structure have been assessed using NMR and elemental analysis techniques. While compound (a) and compound (c) have same wing unit ((5-nitropyridin-2-aminoethyl) iminiomethyl), compounds (b) and (c) have same core unit (5-nitropyridin-2-amine). Based upon TD-DFT and Marcus theories, we have explored the effect of molecular structure on the opto-electronic properties for OLED applications. Our results show that, wing units of molecules effects the opto-electronics properties a lot than core units. Such that, compounds (a) and (c) which have same wing unit, have been exhibited quite similar behaviours from points of both structural and opto-electronic parameters. Wheares, similar sitiation has not been observed for compounds (b) and (c) which have same core unit. More importantly accordingly our results, compounds (a) and (c) exhibit obvious advantages for organic electronic devices in terms of calculated opto-electronic and charge transport properties such as with better absorption and emission parameters, lower energy gaps and reorganization energies, higher charge mobility, etc.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
This is a list of supplementary files associated with this preprint. Click to download.
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