Characterization and Structural Investigations of Schiff Based Pentafluorinated Derivative Compound

Abstract

Schiff-based compounds continue to be involved in the work of many researchers because they are used as catalysts, pigments and dyes, and as intermediates in organic synthesis, as well as exhibiting a wide range of biological activities including antibacterial, antiviral and antipyretic properties. The pentafluorinated derivative Schiff-based compound crystallized in the monoclinic crystal system P21/c space group with a=12.1048 (10) Å, b=7.3995 (4) Å, c=12.8768 (10) Å, α= γ = 90°, β =95.852 (6)° and Z=2 unit cell parameters. The pentafluorobenzene ring and the phenol ring are twisted at a dihedral angle of 40.14 (5)°, the molecule is not planar. The compound exhibiting the S6 ring motif with O−H···N intramolecular hydrogen bond exists in the enol tautomeric form. There is intermolecular C−H···F bond interaction in the compound. In addition, weak π···π interactions in the compound form a threedimensional structure in the ac plane and along the b axis. Furthermore, Hirshfeld surface analysis was performed for the accuracy of supramolecular interactions in the compound. The results show that the most important contributions in the crystal packing are F···H (43.2%), C···C (12.5%), F···F (9.2%), and H···H (9%) proved to be due to their interactions. In the crystal, the dispersion energy framework contributes more to the total energy framework. The density functional method and Becke type threeparameter Lee-Yang-Par model (B3LYP) and the 6-311G(d,p) basis set were used in the theoretical calculations. HOMO-LUMO energies, chemical hardness and softness parameters, and molecular electrostatic potential (MEP) map were created, and the results were evaluated.