Electronic Structure

Theory Project: Rational Design of Fluorescent Organometallic Complexes

The change in the optoelectronic properties of some fluorophores due to complexation with metals has been used as versatile tools for dynamic imaging of biological systems. In particular, it can be used to indicate the presence of Ca+2 or Na+ in cells. Noteworthy, understanding the relationship between the chemical structure and the optoelectronic properties of the complexes is of paramount importance in order to enhance the selectivity and performance of such indicators.

The objectives of this project are: (i) optimization and theoretical evaluation of the absorption properties of fluorophores (ii) analysis of the stability of different metal-fluorophore complexes and (iii) evaluation of the complexation effects on their absorption spectra. To reach these goals, the candidate will learn how to perform DFT optimizations, analyze the topology of the orbitals and theoretically simulate absorption spectra.

The candidate should have a basic knowledge on quantum mechanics (assumed in chemistry and physics BSc. students). Good background on organic chemistry would be welcome.

Supervisor: Abel de Cózar (email)
Faculty of Chemistry, UPV/EHU, Donostia-San Sebastian