Theoretical and Computational Chemistry B01

The development of novel organic functional materials is of great interest for application as organic semiconductors and photoactive compounds. N-heteropolycycles have proven to be promising molecular class, because of the change of their electronic properties through the introduction of nitrogen atoms into the π-conjugated backbone of polycyclic aromatic hydrocarbons. One objective is to gain deeper insight into the molecular and spectroscopic properties of N-heteropolycycles at the electronic structure level and how they relate to molecular structure, with the ultimate goal of enabling the design of novel compounds with tailored properties. In cooperation with experimental groups various N-heteropolycycles are investigated regarding project-specific questions and properties.