Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

Mustafa Elik

doi:10.17776/csj.1252908

EN

Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

Abstract

High-performance organic-light emitting diode (OLED) display panels have been very popular lately due to their many advantages compared to liquid-crystal display (LCD) and light-emitting diode (LED) panels. It is also well known that the materials used in OLED panels are important in determining OLED performance. Starting with the selection of materials which have rich π-electrons will be a good start for the design of high-performance OLED materials. For this aim, the OLED properties of some cyclic aromatic structures with rich π-electrons such as 2,2ꞌ-bi-1,6-naphthyridine (BNP), 1,6-bis(4ꞌ-pyridine)-2,5-diazahexane (BPDH), 3,3ꞌ-bis[3-(2-pyridyl)pyrazol-1-yl]biphenyl (BPPB), 5,5ꞌ-dicyano-2,2ꞌ-bipyridine (DCBP), 2,2ꞌ-dimethyl-4,4ꞌ-bipyrimidine (DMBP), and 4ꞌ-phenyl-2,2ꞌ:6ꞌ2ꞌꞌterpyridine (Ph-TERPY) were theoretically analyzed using computational chemistry tools. The calculations of monomeric and dimeric structures of mentioned molecules were carried out at B3LYP/6-31G(d) and B3LYP/TZP levels, respectively. The OLED properties of the investigated compound were explained by means of OLED parameters such as the reorganization energies, adiabatic-vertical ionization potentials and adiabatic-vertical electron affinities, the effective transfer integrals, and the charge transfer ratios. In the light of computational chemistry, it is indicated that these studied molecules will be utilized in which layers of OLED device. In addition to OLED analysis, in the light of the calculated reactivity descriptors, the chemical reactivities of the studied molecules were discussed.

Keywords

References

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Details

Primary Language

English

Subjects

Physical Organic Chemistry

Journal Section

Research Article

Authors

Mustafa Elik ^*
0000-0001-8245-4273
Türkiye

Publication Date

June 30, 2023

Submission Date

February 18, 2023

Acceptance Date

June 9, 2023

Published in Issue

Year 2023 Volume: 44 Number: 2

DOI

https://doi.org/10.17776/csj.1252908

IZ

https://izlik.org/JA38GE59LR

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RIS / Bibtex

APA

Elik, M. (2023). Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules. Cumhuriyet Science Journal, 44(2), 296-301. https://doi.org/10.17776/csj.1252908

Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

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Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

Abstract

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Published in Issue

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