Combination of experimental and computational chemistry in the synthesis of new azahetrocycles

This PhD was planned as a combination of experimental and computational chemistry. The goal was to synthesize new azaheterocyclic compounds with an interesting potential for biological activity starting from pyroglutamates and α-aminophosphonates, as the SynBioC research group has a lot of experience with these compounds, and to investigate different ways of conformational restriction via cyclization. The use of the computational methods to explain observed isomer ratios, stereoselectivities and reactivities, is supposed to bring insights that improve the chemical intuition. Meanwhile the applicability of the methods is evaluated and its use in a predictive way for similar reactions, can lead to the final goal of computational chemistry, i.e. to have predictive power