Predictive models in aldol reactions catalyzed by chiral enamines

• Grant number: 21/08236-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: October 01, 2021
• End date: September 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Marco Antonio Barbosa Ferreira
• Grantee: Giovanna Scalli Tâmega
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

The high selectivity catalytic process assumes significant industrial importance, considering their countless applications in the manufacture of products used in our whole society. Even with such importance, the development of high selectivity catalytically chemical reactions has been carried out over decades with trial-and-error tests. Therefore, the following project aims through computational tools and data science to optimize catalysts and reactional parameters analysis, specifically focusing on aldol reaction catalyzed by chiral enamines. Thus, statistic tools for multivariate analysis and predictive models that can describe the chosen class of reactions, not only a particular reaction, will be used. As a result, these predictive models should facilitate the development of more effective organocatalysts. (AU)