AUTHOR=Guelmami Lelfia , Dhifet Mondher , Zaki Khadija , Alwadai Norah , Khmissi Hammadi , Bouzidi Mohamed , Gassoumi Bouzid , Bouachrine Mohammed 

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

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 13 - 2025

YEAR=2025

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2025.1701702

DOI=10.3389/fchem.2025.1701702

ISSN=2296-2646

ABSTRACT=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.