Experimental and theoretical study of the chalcone molecule (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one

In this work, we synthesized chalcone (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one (DTP) via Claisen-Schmidt condensation. The supramolecular arrangement of the obtained compound was characterized by X-ray diffraction and Hirshfeld surface, and its crystalline structure was determined. The DTP molecule was studied using the Density Functional Theory, at the theoretical level M06-2X/6-311G ++G, in order to obtain information about its structural and electronic properties. A map of molecular electrostatic potential was obtained to predict the types of interactions and their acid-base behavior.