Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate

Abstract

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.