Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Poster Session III

CPP 37.22: Poster

Mittwoch, 3. April 2019, 11:00–13:00, Poster B1

Molecular design of λ⁶-phosphorus compounds for OLED applications — •Juliana Nair, Jonas Köhling, Gerd-Volker Röschenthaler, and Veit Wagner — Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany

Organic light emitting diodes (OLEDs) are one of the leading technologies used as active optoelectronic device in displays. Currently, in OLED displays the most challenging quest is to synthesize and design efficient and stable blue emitters. To achieve this goal it is of great interest to evaluate possible molecules prior to synthesis and to optimize their molecular design.

In this study a large amount, i.e. 151 derivatives, of λ⁶-phosphorus fluorescent compounds were evaluated regarding their light emitting properties. As basic structure the central phosphorous atom is bound to one derivative of 8-Quinolinol as well as 4 Fluorine atoms. 8-Quinolinol was systematically varied by introduction of substituents from strong electron withdrawing groups (EWG) towards strong electron donating groups (EDG). Besides the mesomeric and inductive electron withdrawing and donating effects also the position of the substituent has a crucial influence on the calculated emitting wavelength of these fluorophores. To determine the emitting wavelength of an isolated molecule time-dependent density functional theory (B3LYP/6-31+G(d,p)) was employed. EWGs tend to increase the bandgap if placed on the benzene ring of the ligand, where EDGs show the same effect when substituted on the pyridine ring of the ligand. This allows to tune the calculated bandgap between 3.2 - 4.1 eV.