Data-driven catalyst design: methodological development and mechanistic studies

• Grant number: 22/11314-5
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2023
• End date: January 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Marco Antonio Barbosa Ferreira
• Grantee: Marco Antonio Barbosa Ferreira
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

In this research project, we will explore the methodological development as well as the use of chemo-informatics and other physical- organic chemistry tools applied to catalyzed organic reactions. We will seek in an integrated way the mechanistic understanding, the design of catalysts aiming to increase efficiency and selectivity, as well as the exploration of structural diversity/chemical space of substrates and ligands in a more efficient way. We intend to ex-plore olefin metathesis reactions using Ru and Mo, investigating increased efficiency and se-lectivity. We will also investigate a strategy for the synthesis of ketone derivatives from dihy-dropyrazoic scaffolds. In a fourth project, we aim to create unified models of reactivity involv-ing chiral enamines that take into account non-covalent interactions and their structural diver-sity. Finally, we will continue the exploration of homogeneous catalysis toward to lignin depol-ymerization reactions using Co(salen) catalysts. (AU)

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)

LEONARCZYK, IVES A.; CHIAVEGATTI, ATTILIO; PEREIRA, ARIEL A.; TAMEGA, GIOVANNA S.; TORMENA, CLAUDIO F.; FERREIRA, MARCO A. B.. Elucidating the mechanism of the FeCl₃-Catalyzed quinoline synthesis by A3 multicomponent reaction. Tetrahedron, v. 150, p. 9-pg., 2023-11-18. (20/13563-7, 21/12394-0, 21/08132-0, 22/11314-5, 20/10246-0)

DANTAS, JULIANA A.; HARDY, MELISSA A.; COSTA, MATEUS O.; DE OLIVEIRA, CAMILA P.; CABRAL, TADEU L. G.; TORMENA, CLAUDIO FRANCISCO; SIGMAN, MATTHEW S.; FERREIRA, MARCO A. B.. Synthesis of Dihydropyrazoles via Palladium-Catalyzed Cascade Heterocyclization/Carbonylation/Arylation of β,γ-Unsaturated N-Tosyl Hydrazones. ADVANCED SYNTHESIS & CATALYSIS, v. 366, n. 5, p. 8-pg., 2023-12-21. (22/11314-5, 21/12394-0, 20/10246-0)

TAMEGA, GIOVANNA SCALLI; COSTA, MATEUS OLIVEIRA; PEREIRA, ARIEL DE ARAUJO; FERREIRA, MARCO ANTONIO BARBOSA. Data Science Guiding Analysis of Organic Reaction Mechanism and Prediction. CHEMICAL RECORD, v. N/A, p. 45-pg., 2024-11-05. (21/12394-0, 22/11314-5, 20/10246-0, 24/00752-7, 24/11665-8)