Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen

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2024
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Lu, Hao
Macht, Moritz
Lukas, Max
Qi, Daizong
Maltseva, Daria
Zahn, Dirk
Bonn, Mischa
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Deutsche Forschungsgemeinschaft (DFG): 440719683
Deutsche Forschungsgemeinschaft (DFG): 440719683
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Small. Wiley. 2024, 20(25), 2307858. ISSN 1613-6810. eISSN 1613-6829. Verfügbar unter: doi: 10.1002/smll.202307858
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The organic nucleation of the pharmaceutical ibuprofen is investigated, as triggered by the protonation of ibuprofen sodium salt at elevated pH. The growth and aggregation of nanoscale solution species by Analytical Ultracentrifugation and Molecular Dynamics (MD) simulations is tracked. Both approaches reveal solvated molecules, oligomers, and prenucleation clusters, their size as well as their hydration at different reaction stages. By combining surface-specific vibrational spectroscopy and MD simulations, water interacting with ibuprofen at the air–water interface during nucleation is probed. The results show the structure of water changes upon ibuprofen protonation in response to the charge neutralization. Remarkably, the water structure continues to evolve despite the saturation of protonated ibuprofen at the hydrophobic interface. This further water rearrangement is associated with the formation of larger aggregates of ibuprofen molecules at a late prenucleation stage. The nucleation of ibuprofen involves ibuprofen protonation and their hydrophobic assembly. The results highlight that these processes are accompanied by substantial water reorganization. The critical role of water is possibly relevant for organic nucleation in aqueous environments in general.

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ISO 690LU, Hao, Moritz MACHT, Rose ROSENBERG, Eduard WIEDENBECK, Max LUKAS, Daizong QI, Daria MALTSEVA, Dirk ZAHN, Helmut CÖLFEN, Mischa BONN, 2024. Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen. In: Small. Wiley. 2024, 20(25), 2307858. ISSN 1613-6810. eISSN 1613-6829. Verfügbar unter: doi: 10.1002/smll.202307858
BibTex
@article{Lu2024-06Organ-69221,
  year={2024},
  doi={10.1002/smll.202307858},
  title={Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen},
  number={25},
  volume={20},
  issn={1613-6810},
  journal={Small},
  author={Lu, Hao and Macht, Moritz and Rosenberg, Rose and Wiedenbeck, Eduard and Lukas, Max and Qi, Daizong and Maltseva, Daria and Zahn, Dirk and Cölfen, Helmut and Bonn, Mischa},
  note={Article Number: 2307858}
}
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