THE CHARACTERISTICS OF PHOSPHONIUM ION (PH4+) IN WATER: AN ONIOM-XS MD STUDY
DOI:
https://doi.org/10.55766/sujst11851Keywords:
Hydrogen Bonds, Hartree-Fock, ONIOM-XS MD, Structure-BreakingAbstract
The characteristics of phosphonium ion (PH4+) in aqueous solution were studied by an ONIOM-XS molecular dynamics (MD) simulation, which describes the interactions between PH4+ and the surrounding waters based on the HF/def2-SVP model. Detailed analyses of the ONIOM-XS MD trajectories clearly show that the solvation structure of PH4+ hydrate is less organized and asymmetric, consisting of between 3 and 11 neighboring water molecules. The hydrogen bonds between PH4+ and the neighboring waters are rather weak, i.e., compared to the case of NH4+ in aqueous solution or compared to the hydrogen bonds in bulk water. These observations align with the classification of PH4+ as a “structure-breaking” ion in water.
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