In this research project we propose the mechanistic study of the Biginelli reaction, using theoretical and experimental approaches. Classical experimental approaches for mechanism reaction studies will be applied as kinetic isotope effects (KIE), crossover experiments, isolation or trapping of intermediates and determination of rate laws. Theoretical calculations will also be applied in order to compare with and elucidate the experimental results. Theoretical calculations based on ab initio theoretical methods and also using several DFT functionals will be carried out. Molecular Dynamics (MD) calculations will be applied in order to look for all atomic motions that transform reactants to products, which are not possible to be probed by conventional computational studies. It is expected that these calculations, not previously applied over the Biginelli reaction, may help to enlighten the mechanism of this very important reaction which is being aim of many debates currently into the literature.
News published in Agência FAPESP Newsletter about the scholarship: