Computational studies of C-C and C-S cross-coupling reactions catalyzed by copper or nickel complexes

[eng] This thesis has addressed the development of sustainable and efficient catalysts through the mechanistic study and modeling of homogeneous catalytic processes. It has focused on cross-coupling reactions using alternative metals to palladium, such as copper and nickel, due to their lower cost and higher availability, aligning with environmental sustainability objectives. Computational approaches have been employed to gain insights into the fundamental steps of catalytic cycles, with particular attention to processes such as bond activation and metal-ligand interactions. These studies contribute to a better understanding of the factors that influence catalytic performance and selectivity. While certain metals are traditionally favored for their efficiency and stability, ongoing research explores more accessible and tunable alternatives. In addition, statistical, microkinetic and statistical learning studies have been employed to analyze the electronic effect of substrates with different functional groups on reagents. This has allowed predicting reactivity and optimizing combinations without extensive experimentation, accelerating the selection of ideal experimental conditions, maximizing efficiency, and reducing costs. Overall, the obtained results show that it is possible to advance towards more sustainable catalytic processes through rational catalyst design and computational tools. It has contributed to the understanding of involved reaction mechanisms and can offer practical solutions for novel catalytic processes in line with green chemistry and sustainable development.