• DFT calculation
• electrochemistry
• raman simulation
• ruthenium
• SERS

The aim of this work is the physico chemical investigation of reaction intermediates involved in fast processes, performed via advanced e-chem and spectroscopic techniques supported by computational simulations. For this purpose the master's traineeship has seen the collaboration between University of Pisa, in which computational work is conducted under the supervision of Prof. Maurizio Persico, and the research group of Molecular Biomimetics at University of Uppsala, in which the experimental section is developed thanks to Prof. Johannes Messinger and under the supervision of Dr. Luca D'Amario. In particular, the project starts from simulations of Raman spectra of ruthenium polipyrydyl complex involved in a molecular switch isomerization reaction and in which different transient species are present. Computational data was important to evaluate which spectral region could give useful information in the discrimination of the reaction mechanism. On the basis of computational work, the experimental measurements are conducted combining different experimental techniques, based on electrochemistry and Raman spectroscopy. For improving time resolution of electrochemically initiated reaction, a new investigate technique has been used. This approach uses an electrochemical pulse as a pump coupled to a Raman spectroscopy probe. The final step is to converge the results of experimental measurements with those obtained from the simulations in order to better understand the mechanism and the kinetic of the process.