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  4. Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties
 
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Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Li, Yifan  
•
Gryn'ova, Ganna  
•
Saenz, Felipe
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2017
Chemistry - A European Journal

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still challenging tasks, which slow down progress in the development of new materials. Herein, we report a flexible and efficient synthesis of unprecedented heterotetracenes based on a platinum- and gold- catalyzed cyclization-alkynylation domino process using EthynylBenziodoXole (EBX) hypervalent iodine reagents as key step. The proof-of-principle in silico estimation of the synthesized tetracenes' charge transport properties reveals their strong dependence on both the position and nature of the heteroatoms in the ring system. A broad range of mobilities is predicted, with some compounds displaying performance potentially comparable to that of state-of-the art electronic organic materials.

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