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Research data for manuscript: Pressure-induced aggregation of associating liquids as a driving Force enhancing hydrogen bond cooperativity

Version 1.0

Hachuła, Barbara; Włodarczyk, Patryk; Jurkiewicz, Karolina; Grelska, Joanna; Scelta, Demetrio; Fanetti, Samuele; Paluch, Marian; Pawlus, Sebastian; Kamiński, Kamil, 2025, "Research data for manuscript: Pressure-induced aggregation of associating liquids as a driving Force enhancing hydrogen bond cooperativity", https://doi.org/10.18150/B66OJO, RepOD, V1

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Description

The behavior of hydrogen bonds under extreme pressure is still not well understood. Until now, the shift of the stretching vibration band of the X–H group (X = the donor atom) in infrared spectra has been attributed to the variation in the length of the covalent X–H bond. Herein, we combined infrared spectroscopy and X-ray diffraction experimental studies of two H-bonded liquid hexane derivatives, i.e., 2-ethyl-1-hexanol and 2-ethyl-1-hexylamine, in diamond anvil cells at pressures up to the GPa level, with molecular dynamics simulations covering similar thermodynamic conditions. Our findings revealed that the observed changes in the X–H stretching vibration bands under compression are not primarily due to H-bond shortening resulting from increased density but mainly due to cooperative enhancement of H-bonds caused by intensified molecular clustering. This sheds new light on the nature of H-bond interactions and the structure of liquid molecular systems under compression.

The dataset contains high-pressure FTIR spectra of 2-ethyl-1-hexanol (2E1H) and 2-ethyl-1-hexylamine (2E1HA).

Subject
Chemistry; Physics
Keyword

hydrogen bonding, clustering, high pressure

Related Publication

Hachuła B., P. Włodarczyk, K. Jurkiewicz, J. Grelska, D. Scelta, S. Fanetti, M. Paluch, S. Pawlus, K. Kamiński, Pressure-Induced Aggregation of Associating Liquids as a Driving Force Enhancing Hydrogen Bond Cooperativity,
J. Phys. Chem. Lett. 2024, 15, 1, 127–135; https://doi/10.1021/acs.jpclett.3c03037 https://doi/10.1021/acs.jpclett.3c03037 doi: 10.1021/acs.jpclett.3c03037

CC0 Creative Commons Zero 1.0 CC0 Creative Commons Zero 1.0

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High_pressure_FTIR_of_2E1H_at_293K.tab
Tabular Data - Original format: MS Excel (XLSX) - 5.1 MB - Dec 10, 2025 - 0 Downloads
License: CC0 Creative Commons Zero 1.0
20 Variables, 31943 Observations - UNF:6:Lew8Lq9ejAnRQDWF0PsOUA==
FTIR absorption spectra were recorded using a Bruker-IFS 120 HR spectrometer suitably modified for experiments in DAC, with an instrumental resolution set to 1 cm⁻¹. The pressure was measured by the ruby fluorescence method using a few mW of a 532 nm laser line from a doubled Nd:YAG laser source. 2-ethyl-1-hexanol (2E1H) was loaded into a membrane diamond anvil cell (MDAC) equipped with type IIa synthetic diamonds from Almax easyLab Inc., together with a small ruby chip as a pressure gauge. A thin pellet of polyethylene was used to reduce the sample thickness and to have an OH absorbance from 0.1 to 1. All samples were laterally contained by steel gaskets, drilled to have an initial sample diameter of 150 μ m and a thickness of about 50 μ m. Measurements were performed at isothermal conditions at 298K in the wide range of pressure (820-4820 MPa). Data format .xlsx.
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High_pressure_FTIR_of_2E1HA_at_293K.tab
Tabular Data - Original format: MS Excel (XLSX) - 5.1 MB - Dec 10, 2025 - 1 Download
License: CC0 Creative Commons Zero 1.0
20 Variables, 31943 Observations - UNF:6:Lew8Lq9ejAnRQDWF0PsOUA==
FTIR absorption spectra were recorded using a Bruker-IFS 120 HR spectrometer suitably modified for experiments in DAC, with an instrumental resolution set to 1 cm⁻¹. The pressure was measured by the ruby fluorescence method using a few mW of a 532 nm laser line from a doubled Nd:YAG laser source. 2-ethyl-1-hexylamine (2E1HA) was loaded into a membrane diamond anvil cell (MDAC) equipped with type IIa synthetic diamonds from Almax easyLab Inc., together with a small ruby chip as a pressure gauge. A thin pellet of polyethylene was used to reduce the sample thickness and to have an OH absorbance from 0.1 to 1. All samples were laterally contained by steel gaskets, drilled to have an initial sample diameter of 150 μ m and a thickness of about 50 μ m. Measurements were performed at isothermal conditions at 298K in the wide range of pressure (400-6150 MPa). Data format .xlsx.
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