ESTUDO CRISTALOGRÁFICO DE UMA NOVA DIIDROQUINOLINA PARA O DESENVOLVIMENTO DE NOVOS AGROQUÍMICOS

Abstract

The purpose of this dissertation is the structural analysis of (E)-2-(2-chlorophenyl)-3-(3- fluorobenzylidene)-1-(phenylsulfonyl)-2,3-Dihydroquinolin-4(1H)-one (CFFD), an halogenated quinoline derivative containing chlorine and fluorine, using computational resources and X-ray crystallography. There are numerous scientific literature reports that indicate pesticide bioactivity for these molecules. This study addresses a gap in understanding the structural properties and intermolecular interactions that characterize the compound under analysis, particularly regarding its application in agrochemical development. Previous studies have not explored the molecular interactions and crystal packing of CFFD. The aim was to construct a structural elucidation of the crystalline sample to gain insights into its physical and chemical characteristics, intermolecular interactions, and supramolecular arrangement. Additionally, a comparison was made between CFFD and another molecule, called JUJWET, to identify the impact of changing the fluorine halogen position, the only difference between the two, on the molecular structure. Parameters such as geometric characteristics, intermolecular interactions, and supramolecular arrangement were analyzed. Using the sample diffracted via X-ray diffraction and elucidation in software such as Mercury-CSD, Olex2, WinGX, and Crystal Explorer, intrinsic details of CFFD were successfully revealed, highlighting hydrogen bonds, C-H...π-type interactions, and the importance of these interactions in the crystal stability. The comparison with the JUJWET compound demonstrated how halogen substitution influences the structural properties of dihydroquinolines. The analysis provided valuable information about intermolecular interactions essential for understanding molecular functionality and guiding drug design. In conclusion, the structural analysis of CFFD contributes to a deeper understanding of its molecular properties and intermolecular interactions, essential for potential applications in drug development and materials design.