Structures and Modelling

Chemistry consists in designing and synthetizing new molecules with new properties. In the “Structures and Modelling” group, we assist all ICMUB researchers in this goal using two main approaches. First, we resolve crystallographic structures of the original molecules designed at ICMUB using X-Ray diffraction. This provides undisputable 3D structures to complement information from NRM, UV-vis, Mass Spectrometry and IR.
The second theme focuses on quantum chemistry to help in rationalizing chemical mechanism of complex reactions (both organic and organometallic) and to assist ICMUB researchers in the design of molecules with specific properties such as fluorescent probes. We have developed a program aiming at finding reaction mechanisms. We also collaborated with other groups to model EPR spectra, NRM chemical shifts and couplings, absorption and emission UV-vis spectra or electrochemical redox potentials. Last, to obtain a chemical view of the electronic structure of original molecules, we use Quantum Theory of Atoms In Molecules of topological analysis of the Electron Localization Function to investigate the nature of the bonds.

People involved: C. Balan (AT uB), E. Bodio (MCF uB, HDR), R. Malacea-Kabbara (CR CNRS, HDR), M. Piquet (MCF uB, HDR), P. Le Gendre (PR uB), J. Roger (MCF uB).