期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2020
卷号：11
期号：4
页码：633-646
出版社：University of Mohammed Premier Oujda
摘要：In order to propose new organic materials for organic light emitting diodes (OLEDs)applications, we present in this work a computational study based on quantum chemistry onmolecular materials based on terphenyl and pyrrole. We report the study of the structuraland electronic properties of three molecules C1 (pyrrole-terphenyl-terphenyl-pyrrole), C2(pyrrole-terphenyl-pyrrole-terphenyl) and C3 (terphenyl-pyrrole-pyrrole-terphenyl). Thegeometry of these studied compounds was obtained after optimization in their fundamentalstates by using the functional density theory (DFT) with the B3LYP method and the basisset 6-311G (d, p). The studied electronic properties determined from the most stableconformation of each studied molecule are the HOMO, LUMO, the gap energies, electronaffinity (EA), ionization potential (IP) and NBO analysis. The time-dependent density theorymethod TD-DFT-B3LYP 6-311G (d, p)was used for the study of absorption and emissionproperties. Based on these different optoelectronic, absorption and emission properties, wewill discuss the effect of the regularity of the sequence on the studied properties and thenpropose new structures to experimenters for synthesis and OLED applications.
