Química Ciencias Exactas Física Crystal structure crystal structure DFT calculations Synthesis Vibrational spectra X-ray crystal structure Crystal Structure NMR spectroscopy Crystallography Hirshfeld surface analysis IR and Raman spectroscopy IR spectroscopy Ligand Molecule Quantum chemical calculations Schiff bases Spectroscopy molecular interactions Bioavailability Chemistry Crystallographic data DFT Drug design Electronic spectra FTIR spectra Hirshfeld surfaces IR Spectra