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Computational mechanistic studies of transition metal catalyzed functionalizations of alkenes: nonintuitive enantioselectivity induction modes applied on contiguos stereocenter formation and difunctionalizations.

Grant number: 19/02052-4
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): July 01, 2019
Effective date (End): January 14, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Ataualpa Albert Carmo Braga
Grantee:Ricardo Almir Angnes
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes, AP.TEM


A variety of enantioselective functionalizations of alkenes using palladium oxazoline complexes has been reported in the last few years. The large majority of these processes can have their enantioselectivity rationalized by invoking repulsive steric interactions between the allylic hydrogens of the alkene and a bulky substituent at the oxazoline ligand. However, the origin of the enantioselectivity, in several other cases, could not be rationalized using the aforementioned model. Although these reactions are still regarded as exceptions, the understanding of their enantioselectivity induction mode can lead to a paradigm shift on the development of new alkene functionalization methodologies, with especially intriguing consequences on the creation of contiguous stereocenters and difunctionalizations. This project aims at the computational investigation and rationalization of these enantioselectivity induction modes directly corroborating with the development of new synthetic methodologies.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
POLO, ELLEN CHRISTINE; WANG, MARTI FERNANDEZ; ANGNES, RICARDO ALMIR; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 4 DEC 2019. Web of Science Citations: 1.

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