Computational chemistry (D.F.T) is helpful to understand mechanism pathway for stoichiometric and  catalytic reactions. DFT calculations may also be useful as a predictive tool for new complex design. The calculations are perform with a Gaussian 09 program impemented at a local computer cluster (LCC)  and at CALMIP computer center.

Hydrogen

Hydrogen position determination in coordination chemistry is not always possible by  X-ray diffraction and neutron diffraction technique  requires  big single crystals (>1 * 1 * 1 mm). DFT calculation is an helpful technique in order to get an accurate estimation of the hydrogen position.

We have validate our DFT calculation with many data obtained  with hydrogen atom position determined by neutron  diffraction.

Bond Analysis        

Using DFT calculation, we analyse the nature of bonding between ligands and the metal center. We are looking for unusual secondary interactions between hydrogen and silicon or germanium atoms. We are using NBO, AIM, NCI-plot analysis for these studies.

Catalytic Cycle

The mechanism of the catalytic reactions developped at our laboratory are analyses by DFT calculation in order to find the different intermediaites and transition states involved during the processes. A special attention is provided to the dermination of the limiting step. Catalytic mechanism determination is crucial to play with the reaction parameters for selectivity improvement.