Tunable discotic building blocks for liquid crystalline displays

Derivatives of 1,3,5-tris-pyrazolyl-benzene (TPB) have been studied by density-functional and semi-empirical methods to assess their potential as building blocks for discotic liquid crystals and their tunability by functionalisation of the side chains. Structural and vibrational data provide evidence that the investigated TPB derivatives exhibit properties which favour the desired columnar stacking and the tuning of the side chains. The analysis of the electronic structure data shows that the dipole moment of these compounds also assists in the formation of columnar phases.