Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Necdet Karakoyun; Sultan Erkan

doi:10.46460/ijiea.935455

EN TR

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Abstract

In this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (h )and electron reorganization energy (e ) were calculated (in eV) for C1, C2 and C3 compounds. e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the h value is 0.18 and 0.20 eV, respectively. It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its e values are greater than 0.276 eV and that its h value is less than 0.290 eV, so they are a suitable material for the hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.

Keywords

Electron bearing layers , Electron injection layer , DFT , hole bearing layers , Hole injection layer , OLED materials.

Pirimidin-5-Karbonitril Türevlerinin ve Farklı Şekilde İkame Edilmiş Karbazollerin Işık Yayan Özellikleri: Teorik Bir Hesaplama

Öz

Bu çalışmada 4,6-Di (9H-karbazol-9-il) pirimidin-5-karbonitril (C1), 4,6-bis (3,6-di-tert-butil-9H-karbazol-9-il ) pirimidin-5-karbonitril (C2), 4,6-bis (3,6-dimetoksi-9H-karbazol-9-il) pirimidin-5-karbonitril (C3) bileşikleri B3LYP / 6-31G (d ) seviyesi. Sınır moleküler orbitallerin enerji yoğunlukları moleküler özellikleri incelenmiştir. Dikey iyonlaşma potansiyelleri (IPv), adyabatik iyonizasyon potansiyeli (IPa) (eV cinsinden), dikey elektron afinitesi (EAv), adyabatik elektron afinitesi (EAa), delik yeniden organizasyon enerjisi (h) ve elektron yeniden organizasyon enerjisi (e) hesaplandı (eV cinsinden) C1, C2 ve C3 bileşikleri için. C1 ve C3 bileşiklerinin e değerleri 0.29 ve 0.30 eV ve h değeri sırasıyla 0.18 ve 0.20 eV'dir. C1 ve C3 bileşiklerinin e değerleri 0,276 eV'den büyük ve h değeri 0,290 eV'den küçük olduğu için elektron taşıyan tabakalar (ETL) malzemesi olarak uygun olmadığı söylenebilir, bu nedenle delik yatak katmanları (HTL) için uygun bir malzemedir. C2 bileşiği hem ETL hem de HTL malzemeleri için uygundur.

Anahtar Kelimeler

Elektron enjeksiyon tabakası , Elektron taşıyan tabakalar , delikli tabakalar , Delik enjeksiyon tabakası , DFT , OLED malzemeleri.

References

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Conference Paper

Authors

Necdet Karakoyun ^*
0000-0002-6083-6921
Türkiye

Sultan Erkan
0000-0001-6744-929X
Türkiye

Publication Date

June 28, 2022

Submission Date

May 10, 2021

Acceptance Date

February 2, 2022

Published in Issue

Year 2022 Volume: 6 Number: 1

DOI

https://doi.org/10.46460/ijiea.935455

IZ

https://izlik.org/JA97KU57KD

APA

Karakoyun, N., & Erkan, S. (2022). Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation. International Journal of Innovative Engineering Applications, 6(1), 55-58. https://doi.org/10.46460/ijiea.935455

AMA

1.Karakoyun N, Erkan S. Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation. IJIEA. 2022;6(1):55-58. doi:10.46460/ijiea.935455

Chicago

Karakoyun, Necdet, and Sultan Erkan. 2022. “Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: A Theoretical Calculation”. International Journal of Innovative Engineering Applications 6 (1): 55-58. https://doi.org/10.46460/ijiea.935455.

EndNote

Karakoyun N, Erkan S (June 1, 2022) Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation. International Journal of Innovative Engineering Applications 6 1 55–58.

IEEE

[1]N. Karakoyun and S. Erkan, “Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation”, IJIEA, vol. 6, no. 1, pp. 55–58, June 2022, doi: 10.46460/ijiea.935455.

ISNAD

Karakoyun, Necdet - Erkan, Sultan. “Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: A Theoretical Calculation”. International Journal of Innovative Engineering Applications 6/1 (June 1, 2022): 55-58. https://doi.org/10.46460/ijiea.935455.

JAMA

1.Karakoyun N, Erkan S. Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation. IJIEA. 2022;6:55–58.

MLA

Karakoyun, Necdet, and Sultan Erkan. “Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: A Theoretical Calculation”. International Journal of Innovative Engineering Applications, vol. 6, no. 1, June 2022, pp. 55-58, doi:10.46460/ijiea.935455.

Vancouver

1.Necdet Karakoyun, Sultan Erkan. Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation. IJIEA. 2022 Jun. 1;6(1):55-8. doi:10.46460/ijiea.935455

This work is licensed under CC BY-NC 4.0

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Abstract

Keywords

Pirimidin-5-Karbonitril Türevlerinin ve Farklı Şekilde İkame Edilmiş Karbazollerin Işık Yayan Özellikleri: Teorik Bir Hesaplama

Öz

Anahtar Kelimeler

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

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