| Grant number: | 15/01491-3 |
| Support Opportunities: | Regular Research Grants |
| Start date: | July 01, 2015 |
| End date: | December 31, 2017 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal Investigator: | Ataualpa Albert Carmo Braga |
| Grantee: | Ataualpa Albert Carmo Braga |
| Host Institution: | Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil |
| City of the host institution: | São Paulo |
Abstract
In-depth study of catalytic reactions that occur in homogeneous and / or heterogeneous medium still represents a challenge for computational chemistry, mainly when the model becomes even more closer to the real systems. Design and rethink of new catalysts, in order to produce C-C and C-N bonds, attracts considerable interest of the scientific community nowadays. Palladium-based catalysts occupy a leading position in enabling highly selective C-C and C-N bonds forming reactions in both homogeneous and heterogeneous medium. Calculations based on the Density Function Theory (DFT) will be used to study mainly two cross-coupling reactions involving palladium-based catalysts: i) Heck-Matsuda reactions and ii) Buchwald-Hartwig reactions in the presence of P, N-ligands ("Dalphos"). Both reactions are examples of processes that occur in homogeneous media. After a detailed study of catalytic cycles in homogeneous medium we will address the possibility of such ligands playing a similar role as auxiliary groups in the surface of a heterogeneous catalyst. (AU)
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