Data Sheet 1_Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate.pdf

An organoammonium-dihydrogenphosphate compound (C7H11N2)H2PO4 was synthesized and characterized. The intra-and intermolecular interactions responsible for the stability of our compound within the crystal lattice have been thoroughly discussed. FT-IR spectroscopic analyses have confirmed the well atomic organization and stability of our compound. Using the RDG and NCI approaches, we identified strong N—H···O and O—H···H hydrogen bonds, along with notable van der Waals (vdW) interactions between the cationic units and the phosphate anion, confirming the key role of non-covalent forces in stabilizing the crystal structure. Intermolecular interactions were further elucidated by Hirshfeld surface analysis. Moreover, dispersion-corrected Density Functional Theory provided insights into chemical reactivity properties. The compound was also analyzed using solid-state spectroscopies. This contribution enhances the understanding of the structural diversity of organic-dihydrogenphosphate compounds.