Investigação teórica e síntese da interação molecular do glifosato para obtenção de polímeros molecularmente impressos

Abstract

The present work presents the study of selectivity of monomers by means of quantum calculations using the Density Functional Theory (DFT) by the B3LYP method in the base set 6-31 + g (d, p) as a pre-selection phase . The results achieved allow to direct the study in experimental procedures of Molecular Printing of Polymers (MIP), instruments capable of recognizing substances that are often harmful to health and the environment. It is important to note that the use of these calculations allows a more careful assessment with respect to the use of reagents, thus allowing for better use of resources and contributing to the environment. The minimum energy state was evaluated by observing the interaction of the glyphosate analyte with 20 different monomers of which 16 are functional and 4 structural monomers, aiming at obtaining information for the synthesis and subsequent application of efficient MIP in the molecular recognition of the analyte as a sensor platform in the construction of a highly selective biosensor. Both the functional monomers and the reaction solvent play a fundamental role for this purpose, thus, quantum calculations were performed for the vacuum and for the solvents water, acetonitrile, toluene, methanol and ethanol. After this selectivity, syntheses were made with some of these monomers, of which acrylamide was more efficient. The samples were analyzed for a better understanding of their structures in studies in the infrared and Raman in order to better understand the structures of MIP and NIP (Unprinted Polymer). High Pressure Liquid Chromatography and Electrochemistry techniques were used in this study. The result corroborates with a set of information that allowed to select the most promising functional monomer and its respective means that enable the best interaction with the analyte, thus offering subsidies to experimental tools in the synthesis of MIP with high efficiency. This proposes, in addition, the optimization of time and reagents, making computer simulations an environmentally friendly application.