Computational Chemistry

Theory Project: Tuning the diradical character of organic molecules by rational design

Magnetic properties arise due to the presence of unpaired electrons. Across the periodic table, molecules that contain transition metals and lanthanide ions are most effective at hosting those unpaired electrons, as exemplified by the rich field of coordination chemistry. Metal-free, organic molecules, on the other hand, generally dedicate electrons to form chemical bonds rendering the molecules non-magnetic. Thus, general ways to introduce and control unpaired electrons (radicals) in organic molecules are still an open scientific challenge. However, the prospect of organic radicals offers an exciting toolset with innovative applications that range from spintronics to medicinal chemistry.

In this project, the candidate will employ computational chemistry methods to characterise a novel approach to biradical formation in a series of biologically active organic molecules. Among them, several anticancer and antiviral drugs, as well as light-emitting chromophores, will be investigated. Particularly, the candidate will acquire knowledge on

The candidate is expected to have a good knowledge of organic chemistry, quantum mechanics and electronic structure theory of molecules.

Supervisor: Daniel Reta (email)
Donostia International Physics Center, Donostia-San Sebastian