Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2E) 2 [3 (1H Imidazol 1 yl) 1 phenylpropylidene] N (4 methylphenyl)hydrazinecarboxamide
Drug discovery for the management of neurological disorders is a challenging arena in medicinal chemistry. Vibrational spectral studies of (2E) 2 [3 (1H imidazol 1 yl) 1 phenylpropylidene] N (4 methylphenyl)hydrazinecarboxamide (2E) IPPMP) have been recorded and analyzed to identify the functional groups and intermolecular/intramolecular interactions of the title molecule. The blue shift of the C H stretching wavenumber reveals the presence of improper C HO hydrogen bonding. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital analyses have been carried out using density functional theory with a B3LYP/6 311