Regensburg 2004 – wissenschaftliches Programm
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CPP: Chemische Physik und Polymerphysik
CPP 16: POSTER: Computational Physics, Complex Systems
CPP 16.3: Poster
Dienstag, 9. März 2004, 17:00–19:00, B
Tunable discotic building blocks for liquid crystalline displays — •Michael Schreiber1, Sibylle Gemming1, Werner Thiel2, Thomas Heine3, Gotthard Seifert3, Heitor Avelino de Abreu3,4, and Helio Anderson Duarte4 — 1Institut für Physik, Technische Universität, D-09107 Chemnitz, Germany. — 2Institut für Chemie, Technische Universität, D-09107 Chemnitz, Germany. — 3Institut für Physikalische und Elektrochemie, Technische Universität, D-01062 Dresden, Germany. — 4Departamento de Quimica, Universidade Federal de Minas Gerais, 31.270-901 Belo Horizonte MG, Brasil.
Derivatives of 1,3,5-trispyrazolylbenzene (TPB) have been studied by density-functional and semi-empirical methods to assess their potential as building blocks for discotic liquid crystals. Structural and vibrational data provide evidence that TPB derivatives exibit properties which favour the desired columnar stacking and allow the tuning of the side chains. The molecules are planar and have a three-fold rotational symmetry. According to a vibrational analysis all investigated molecules exhibit sufficient rigidity for columnar stacking. Yet, they are also flexible enough in order to tolerate small deformations which may occur as packing effects. In addition, the dipole moments of the most stable conformers are directed perpendicular to the molecular plane, thus they favour the stacking to three-fold symmetric columns. It is therefore concluded that TPB derivatives fulfill the necessary prerequisites for the formation of a discotic-columnar phase with lateral order.