Prediction and design of catalytic processes using statistical modeling

• Grant number: 20/13563-7
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: December 01, 2021
• End date: December 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Marco Antonio Barbosa Ferreira
• Grantee: Attilio Chiavegatti Neto
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

We propose in this research project the development of statistical models for predicting reactivity in organic reactions catalyzed by transition metals using consolidated strategies of correlation between the catalyst structure with its catalytic activity and also using models based on machine learning. We intend to explore molybdenum catalyzed olefin metathesis reactions aiming to develop a hybrid model that combines the description of the intermediates of interest both in terms of steric and electronic parameters and also using kinetic descriptors from the calculation of relevant transition states and also thermodynamics descriptors, thus unifying the distinct steric regimes present in these catalysts and with these results we intend to expand the scope of ligands used in these important reactions. (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)

CHIAVEGATTI NETO, ATTILIO; SOARES, KELLY CINTRA; SANTOS, MAIARA DA SILVA; AIMOLA, TULIO JARDINI; FERREIRA, ANTONIO GILBERTO; JARDIM, GUILHERME A. M.; TORMENA, CLAUDIO FRANCISCO; PAIXAO, MARCIO WEBER; BARBOSA FERREIRA, MARCO ANTONIO. Mechanistic investigation of enolate/stabilized vinylogous carbanion-mediated organocatalytic azide (3+2) cycloaddition reactions for the synthesis of 1,2,3-triazoles. ORGANIC & BIOMOLECULAR CHEMISTRY, v. N/A, p. 8-pg., 2022-03-30. (14/15839-9, 18/01211-9, 20/10246-0, 14/50249-8, 20/01255-6, 16/24726-9, 20/13563-7)

BARBOZA, AMANDA A.; DANTAS, JULIANA A.; JARDIM, GUILHERME A. M.; NETO, ATTILIO C.; OLIVEIRA, WILLIAN X. C.; GENSCH, TOBIAS; FERREIRA, MARCO A. B.. Synthesis of Dihydropyrazoles via Pd-Catalyzed Heterocyclization/Carbonylation Reaction: Development and Parameterization Studies. CHEMCATCHEM, v. 14, n. 20, p. 5-pg., 2022-10-01. (20/01255-6, 20/10246-0, 20/13563-7)

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)