Hi everyone,
Tomorrow our visitor, Prof. Hans Peter Lüthi from ETHZ, will give an
introductory talk about his research during our group meeting. See
the title and abstract of his talk below.
Best,
Felipe Herrera
Title: Assisting the Search for Novel Materials Using
Computation: Donor/Acceptor Functionalization of pi-conjugated
Systems
Abstract:
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 pi-conjugated
backbones to donor-acceptor functionalization, and we will see
what
is driving the reactivity of hypervalent iodanes, reagents used to
functionalize aromatic species.
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
modelling,
will be addressed.