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Krishna Sudhakaran Nair Valsala Kumari, Anjana; Hachuła, Barbara; Włodarczyk, Patryk; Tarnacka, Magdalena; Wrzalik, Roman; Kamińska, Ewa; Kamiński, Kamil, 2025, "Research data for manuscript: Pressure-induced self-assembly in 3-phenylpropanal: distinct clustering via π-stacking and distorted H-Bonds", https://doi.org/10.18150/4IA2BF, RepOD, V1
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This study uncovers how high pressure uniquely manipulates 3-phenyl-1-propanal’s (3P1Pal) dynamics and interactions. Dielectric analysis reveals an anomalous compressed Debye process, signaling a distinct clustering pathway. FTIR and Raman spectroscopy, with simulations, demonstrate high-pressure aggregation is governed by π-stacking and distorted H-bonds, forming larger, denser clusters than those created by cooling. Ultimately, high compression uniquely tailors dynamics and self-assembly, revealing novel assembly principles in viscous liquids.
The dataset contains raw high-pressure dielectric, FTIR, and Raman data, collected for 3-phenylpropanal (3PhPal). Calorimetric measurements have also been added.
hydrogen bonding, molecular dynamics, high pressure, pi-stacking
A. Krishna Sudhakaran Nair Valsala Kumari, B. Hachuła, P. Włodarczyk, M. Tarnacka, K. Witkowicz, R. Wrzalik, E. Kamińska, K. Kamiński, Pressure-Induced Self-Assembly in 3-Phenylpropanal: Distinct Clustering via π-Stacking and Distorted Hydrogen Bonds, J. Phys. Chem. Lett. 2026, 17, 3, 728–736. https://doi.org/10.1021/acs.jpclett.5c03496 https://doi.org/10.1021/acs.jpclett.5c03496 doi: 10.1021/acs.jpclett.5c03496
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