Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies

The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT was used to define the molecular structure and geometry of the compound. The synthesized compound shows a good fluorescence spectrum, the observed fluorescence spectrum peak is 419 nm. To identify the primary binding sites and weak interactions, the Multiwfn-3.8 was subjected to a topological analysis, including electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient. The UV–Visible spectrum was theoretically analyzed using the TD-SCF method. The WB97XD/aug-cc-pVTZ was used to measure the HOMO-LUMO, molecular electrostatic potential, natural population analysis, Mulliken population analysis, and nonlinear optical. The synthesized compound HOMO-LUMO energy gap is 2.71 eV. To determine whether the PFOT molecule has the potential to become a drug, a pharmacological investigation is performed using a Swiss-ADME. The docking study done against the 2QFA protein is performed using the Auto-dock. In molecular docking observed lowest binding energy is −4.45 kcal/mol.