Theoretical Investigation of New Organic Electroluminescent Materials Based on 4-Azaindole Groups and Oligopyrrole
| Autor: | Adejoro Ia, Okpala Eo, Onyia Kk, Ibeji Cu |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Steric effects
010405 organic chemistry Band gap Chemistry 02 engineering and technology Time-dependent density functional theory Dihedral angle Electroluminescence 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystallography Computational chemistry OLED Molecular orbital 0210 nano-technology HOMO/LUMO |
| Zdroj: | Journal of Applied & Computational Mathematics. 5 |
| ISSN: | 2168-9679 |
| DOI: | 10.4172/2168-9679.1000307 |
| Popis: | The electronic properties of four new organic compounds (I-IV) were studied theoretically for application as hole-transporting materials in electroluminescent (EL) devices. We investigated theoretically, the effect of increasing number of pyrrole rings between 4-azainole end moieties. The time dependent density functional theory (TD-DFT/ B3LYP/6-31G(d)) calculated energy gap (E-gap) of the studied compounds decreases in the order of I>II>III>IV; the significant reduction of E-gap of compound IV with 2.7 eV compared to 4.27 eV of compound II is due to the bridging effect of C=C(CO2H)2 which remove the steric effect, caused by high dihedral angle between two central pyrrole rings in the non-bridged II. Compound IV possess low-lying lowest occupied molecular orbital(LUMO) energy levels and low lying highest occupied molecular orbital (HOMO) energy levels, may be promising candidate for hole transporting and bright blue to red emitting layer in organic light emitting device (OLED) fabrication. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|