Assisting the Search for Novel Materials Using Computation:
Donor/Acceptor Functionalization of π-Conjugated Systems
Dr. Hans Peter Lüthi
Laboratory for Physical Chemistry, ETH Zurich, Zurich (Switzerland)
For the rational design of molecular materials, having a notion of the relationship between the (electronic) structure and the properties of the target systems is essential. In this lecture, we will focus on the response of various types of π-conjugated backbones to donor-acceptor functionalization, and we will see what is driving the reactivity of hypervalent iodine compounds (“λ
Some of this analysis maps rather complex information obtained from quantum chemical calculations onto simple concepts, such as Lewis structures or localized orbitals. This, however, allows for the definition of simple molecular design rules, some of which were proven useful in experiment.
Finally, the processing of large amounts of data obtained from quantum chemical computations, a key issue in modern computer-aided modeling, will be addressed.