Efeito Estrutural do Substituinte Metil no Derivado de Chalcona (E)- 1-(fenil)-3-(4- butilfenil)prop-2-ona

Abstract

This work aims to evaluate the effect of substituent groups –CH3 and –Br on the molecular and electronic structures, and on the supramolecular arrangement of chalcone. In this way, the two molecules were analyzed and compared to verify the electrostatic potential maps, the chemical potential and the Hirshfeld surface, in order to define in fact the scientific difference (energy topological parameters), that the change of substituents caused, for to verify if there was a difference in the orbitals of this molecule, due to the exchange of substituents, finally the results obtained demonstrated that in the parameters in which the structural characterization of the solid state of the orthorhombic crystalline system in the space group Pbca and is stabilized by C — H ••• π, C - O ••• π and π ••• π intermolecular interactions, with planar molecular non- conformation, indicating a possible improved aqueous solubility.