Theoretical Investigation of New Organic Electroluminescent Materials Based on 4-Azaindole Groups and Oligopyrrole
- Corresponding Author:
- Ibeji CU
Department of Pure and Industrial Chemistry
University of Nigeria, Nsukka, Enugu, Nigeria
E-mail: [email protected]
Received Date: May 20, 2016; Accepted Date: June 07, 2016; Published Date: June 13, 2016
Citation: Ibeji CU, Okpala EO, Adejoro IA, Onyia KK (2016) Theoretical Investigation of New Organic Electroluminescent Materials Based on 4-Azaindole Groups and Oligopyrrole. J Appl Computat Math 5:307. doi:10.4172/2168-9679.1000307
Copyright: © 2016 Ibeji CU, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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.