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Thesis: Theoretical study of hole and electron transfer in p-quinquephenyl dimers: a conformational analysis

Aguilar Suarez, L. E. and Havenith, R. W. A. and Broer, R. and Roca Sanjuan, D. (2017) Thesis: Theoretical study of hole and electron transfer in p-quinquephenyl dimers: a conformational analysis. Master's Thesis / Essay, Chemistry.

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Organic electronics is the field concerning the design, synthesis, characterization and application of small organic molecules with electronic properties, e.g. conductivity. These materials present desirable advantages over inorganic semiconductors, such as flexibility, thermal stability, low cost and lightweight. Thus, the search of new materials becomes a priority in this field. Hole and electron transfer are key processes to be studied in a new material due to they drive most of the electronic properties; these processes are strongly influenced by the mutual orientation of the molecules. Among small organic molecules, p-quinquephenyl is a promising material since it is the simplest rod-like molecule able to be present in three different phases: crystal, liquid crystal and liquid. The aim of this project is to determine how the hole and electron transfer are influenced by different orientations of the p-quinquephenyl molecules in the liquid crystalline phase; in this phase, the oligomer could be used in a wide range of applications, such as organic semiconductors, light emitters and organic dielectrics. For that, we performed a theoretical study using p-quinquephenyl dimers determining the electronic coupling at different values of distances of separation, displacements and rotations. Our results show that charge transfer exists in the liquid crystalline phase of p-quinquephenyl and it is preferably a hole conductor in most of the configurations. High electronic coupling values arise from the parallel displacements of the molecules; these movements are exclusively allowed in the liquid crystalline phase. The results suggest that rotations do not play an important role in the hole transfer. According to our results, the hole transfer is enhanced in the liquid crystalline phase when compared with the crystalline phase, whereas it is almost non-existing in the liquid phase due to high distances of separation and free rotations of the monomers.

Item Type: Thesis (Master's Thesis / Essay)
Degree programme: Chemistry
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 15 Feb 2018 08:30
Last Modified: 15 Feb 2018 08:30

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