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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 …