ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1701702
This article is part of the Research TopicNoncovalent Interactions in N/O HeterocyclesView all 3 articles
Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate
Provisionally accepted
Lelfia Guelmami1
Mondher Dhifet2Khadija Zaki3Norah Alwadai4Hammadi Khmissi5Mohamed Bouzidi6
Gassoumi Bouzid2*
Mohammed BOUACHRINE3- 1Universite de Jendouba, Jendouba, Tunisia
- 2University of Monastir, Monastir, Tunisia
- 3Universite Moulay Ismail, Meknes, Morocco
- 4Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia
- 5Northern Border University, Arar, Saudi Arabia
- 6University of Hail, Hail, Saudi Arabia
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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.
Keywords: Dimethylaminopyridinium dihydrogenmonophosphate, IR spectroscopy, DFT calculations, Hirshfeld surfaces analysis, Molecular Electrostatic Potential (MEP) calculation, electron localization function (ELF), Localized Orbital Locator (LOL) analysis
Received: 10 Sep 2025; Accepted: 20 Oct 2025.
Copyright: © 2025 Guelmami, Dhifet, Zaki, Alwadai, Khmissi, Bouzidi, Bouzid and BOUACHRINE. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Gassoumi Bouzid, gassoumibouzid2016@gmail.com
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