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Vol. 29 No. 10 (2017): Vol 29 Issue 10

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Photophysical and Electroluminescence Properties of Some 2-(5,6-Dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-substituted Phenol Schiff Bases Derivatives toward Organic Light Emitting Diodes: DFT Study

https://doi.org/10.14233/ajchem.2017.20744
Naser Eltaher Eltayeb
Department of Chemistry, Rabigh College of Science and Arts, P.O. Box 344, King Abdulaziz University, Jeddah, Saudi Arabia

Corresponding Author(s) : Naser Eltaher Eltayeb

netaha@kau.edu.sa; nasertaha90@yahoo.co.uk; nasertaha90@hotmail.com

Asian Journal of Chemistry, Vol. 29 No. 10 (2017): Vol 29 Issue 10

Abstract

In this contribution, a computational study of 2-(5,6-dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-substitutedphenol derivatives, namely; 2-(5,6-dihydrobenzimidazo[1,2-c]quinazolin-6-yl)phenol (L-H), 2-(5,6-dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-bromophenol (L-Br) and 2-(5,6-dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-methoxyphenol (L-OCH3) are presented as organic light emitting diodes (OLED) materials. The geometries of the molecules L-H, L-Br and L-OCH3 were optimized using density functional theory (DFT) at the B3LYP/6-31++G(d,p) level of theory. The theoretical vibrational frequencies were obtained by DFT calculations. The electronic structures were described in terms of the distribution of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). TD-DFT at the B3LYP/6-31++G(d,p) level of theory was used to investigate the electronic spectra and to optimize the excited state. The ionization potential and electron affinity were calculated to gain insights into the hole/electron transport.The effect of electric field and its direction on the spatial distribution of HOMO and LUMO and the dipole moment were studied. Our findings suggest that the substituted derivatives of 2-(5,6-dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-substituted phenol; L-H, L-Br and L-OCH3 can be used as promising electron transport materials for organic light emitting diodes (OLED).

Keywords

Electroluminescence 2-(5,6-Dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-substituted phenol Organic light emitting diodes
Eltayeb, N. E. (2017). Photophysical and Electroluminescence Properties of Some 2-(5,6-Dihydrobenzimidazo[1,2-c]quinazolin-6-yl)-5-substituted Phenol Schiff Bases Derivatives toward Organic Light Emitting Diodes: DFT Study. Asian Journal of Chemistry, 29(10), 2259–2270. https://doi.org/10.14233/ajchem.2017.20744
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