Organic Nucleation: Water Rearrangement Reveals the Pathway of Ibuprofen

Lu H, Macht M, Rosenberg R, Wiedenbeck E, Lukas M, Qi D, Maltseva D, Zahn D, Cölfen H, Bonn M (2024)

Publication Type: Journal article

Publication year: 2024

Journal

Small Wiley-VCH Verlag

DOI: 10.1002/smll.202307858

Abstract

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.

Authors with CRIS profile

Moritz Macht Lehrstuhl für Theoretische Chemie Dirk Zahn Professur für Theoretische Chemie

Involved external institutions

Jiaxing University / 嘉兴学院 CN China (CN) Universität Konstanz DE Germany (DE) Max-Planck-Institut für Polymerforschung (MPI-P) / Max Planck Institute for Polymer Research DE Germany (DE)

How to cite

APA:

Lu, H., Macht, M., Rosenberg, R., Wiedenbeck, E., Lukas, M., Qi, D.,... Bonn, M. (2024). Organic Nucleation: Water Rearrangement Reveals the Pathway of Ibuprofen. Small. https://doi.org/10.1002/smll.202307858

MLA:

Lu, Hao, et al. "Organic Nucleation: Water Rearrangement Reveals the Pathway of Ibuprofen." Small (2024).

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