Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate

2020 
Abstract In this work, the organic material4-Phenylpiperazine-1-ium dihydrogen phosphate (4PPHP)has been characterized by 13C and 31P nuclear magnetic resonance (NMR) spectra, UV–visible and infrared spectroscopy. Structural, electronic, topological and vibrational properties were predicted for this compound by using quantum chemical calculations via the density functional theory. The molecular geometry of 4PPHP was optimized by Becke's three parameter hybrid functional with Lee-Yang-Parr correlation functional LYP (B3LYP) theory with the 6–311++G** basis set. Intermolecular interactions were analyzed by the reduced density gradient (RDG), natural bond orbital (NBO) and topological AIM approaches. The NBO analysis was carried out to provide information about the delocalization of charge and energy density of atoms. The chemical structure of the molecule was elucidated by the electron localization function (ELF) analysis. Besides, the intermolecular interactions of crystal of 4PPHP were analyzed using fingerprint plots of Hirshfeld surface. Nonlinear optical properties for 4PPHPwere predicted. The electronic properties (HOMO and LUMO) were computed. The local reactivity analyses (Fukui functions, electrophilicity indices, among others …) were evaluated to identify the reactive sites. The nucleophilic and electrophilic sites were identified by using the molecular electrostatic potential and the Fukui's functions. The strong band observed in the IR spectrum at 2493 cm−1, assigned to O33–H26 stretching mode of H2PO4 group, clearly supports the formation of an H bond between the H2PO4 and NH groups. The complete vibrational assignments of 96 vibrations modes expected for 4PPHP were reported together with the harmonic force constants. In addition, the biological activities of 4PPHP wereinvestigated by using molecular docking analysis. These studies show that4PPHP could have a great effect in the treatment of Parkinson and schizophrenia diseases.
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