Utilizing Theoretical Approaches in Molecularly Imprinted Polymers for the Detection of Emerging Pollutants and Pesticides

• Grant number: 24/12623-7
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2025
• End date: February 28, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Ataualpa Albert Carmo Braga
• Grantee: Lariel Neres Chagas da Silva
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Given the rise in pesticide use driven by an increase in human activities, particularly unsustainable agricultural practices aimed at boosting productivity, there has been a significant uptick in the presence of contaminants in food. Consequently, there is an urgent demand for the development of stable, cost-effective, selective, and sensitive materials capable of detecting such substances, like profenofos. In this context, Molecularly Imprinted Polymers (MIPs) emerge as a promising solution. This project aims to provide a theoretical approach for the design of MIPs targeted at profenofos, utilizing simulations to select the most suitable functional monomers and cross-linkers. This selection process will consider the monomer-analyte interactions and the implicit choice of solvents, crucial elements for the synthetic and functional efficiency of MIPs. Furthermore, the study will enable a comprehensive characterization of the structural, electronic, and dynamic properties of the systems. Through quantum and semi-empirical theoretical calculations, specifically Density Functional Theory (DFT) and GNF2-xTB with CREST, and in collaboration with an experimental team, the project proposes to develop, both theoretically and experimentally, a synthetic mimetic system for the selective and sensitive detection of profenofos. The future application of these MIPs as the sensing phase in chemical sensors will be explored. The analyses will be performed using the free software ORCA, covering DFT, GNF2-xTB and CREST, to evaluate the effectiveness of the MIPs in identifying profenofos, following the creation and optimization of thousands of conformational structures for the monomer-analyte system, implicitly considering the solvent. The analysis will cover molecular structure, energy calculations, chemical reactivity, spectroscopy, electronic and energetic parameters (including electronegativity and orbitals), and thermodynamic properties to predict reaction behavior and compound properties.