Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications


Journal Of Molecular Modeling, vol.27, 2021 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 27
  • Publication Date: 2021
  • Doi Number: 10.1007/s00894-021-04793-2
  • Journal Name: Journal Of Molecular Modeling
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, EMBASE, MEDLINE, Veterinary Science Database
  • Keywords: DFT, Reorganisation energy, Opto-electronic properties, Pyrene, Anthracene, ELECTRON-TRANSFER, SOLAR-CELLS, MOLECULES, ENERGIES, EXCHANGE, LIGHT
  • Karadeniz Technical University Affiliated: Yes


In this paper, three organic semiconductors such as 9-[(5-nitropyridin-2-aminoethyl)iminiomethyl]-anthracene (a), N′-((pyren-4-

yl)methylene)isonicotinohydrazide (b), and novel organic semiconductor N-(2-((pyren-4-yl)methyleneamino)ethyl)-5-

nitropyridin-2-amine (c) were prepared. Their structures were assessed using NMR and elemental analysis techniques. While

compound (a) and compound (c) have the same wing unit ([(5-nitropyridin-2-aminoethyl) iminiomethyl]), compounds (b) and (c)

have the same core unit (5-nitropyridin-2-amine). Based on TD-DFT and Marcus theories, we have explored the effects of

molecular structure on the opto-electronic properties for OLED applications. Our results show that wing units of molecules

impact more on the opto-electronics properties than on core units. The compounds (a) and (c) with the same wing unit have

exhibited quite similar behaviors in terms of both structural and opto-electronic parameters. However, a similar situation has not

been observed for compounds (b) and (c) with the same core unit. In conclusion, our results indicate that compounds (a) and (c)

exhibit obvious advantages for OLEDs in terms of calculated opto-electronic and charge transport properties such as better

absorption and emission parameters, lower energy gaps and reorganisation energies and higher charge mobility.