Parametrization of salen ligands and applications in pyrazoline synthesis reactions assisted by statistical tools

• Grant number: 24/16614-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: September 01, 2025
• End date: August 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Marco Antonio Barbosa Ferreira
• Grantee: Edson Leonardo Scarpa de Souza
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 21/12394-0 - Sustainable synthetic methods employing catalysis, benign solvents, safer reagents, and bio-renewable feedstock, AP.TEM

Abstract

The use of statistical tools in conjunction with the development of new catalysts has gained significant attention in the literature. In this context, the curation of ligand and/or organometallic complex libraries has become a common strategy to create transferable, data-driven tools that facilitate both the exploration of a broader chemical space for catalysts and the optimization of reaction properties. Salen ligands, which are easily synthesized through the condensation of a diamine and a salicylaldehyde, represent a privileged class of ligands widely applied across a vast array of chemical transformations. The success of these ligands stems from their synthetic ease and their ability to modulate the reactivity of metal ions. In this research project, we propose the creation of a virtual library of Salen ligands and fragments. This library will provide steric and electronic properties derived from computational calculations and statistical analysis. It will be used to access new chemical transformations and improve existing ones, combining synthetic organic chemistry with advanced statistical tools.