Homogeneous and Heterogeneous Catalysis: The Importance of Auxiliary Groups

Abstract

Studying and understanding complex chemical systems, such as those found in the homogeneous and heterogeneous catalysis area, still offers great challenge in theoretical chemistry, especially in terms of computational cost and determination of the best models suited to represent realistic systems. The complexity of these problems is frequently much larger than the current state-of-the-art would suggest is possible. In this context, hybrid methods such as ONIOM and SIMOMM, tools to be employed in this project, emerge as promising alternatives. Additionally we will use another approach, the FMO fragmentation method, quite recent in the literature and powerful on the full ab initio description of very large systems. In this sense and using suitable methodologies for treating complex systems, the current project aims to improve our understanding of the mechanisms involved in two main types of C-N and C-C bond-forming reactions, respectively, Hartwig-Buchwald amination (ABH) and aldol condensation, both taken at different reaction media.