Solute–Solvent Interactions of 2,2,6,6-Tetramethylpiperidinyloxyl and 5-Tert-Butylisophthalic Acid in Polyethylene Glycol as Observed by Measurements of Density, Viscosity, and Self-Diffusion Coefficient

Hoffmann, Markus M.; Randall, Nathaniel P.; Apak, Miray H.; Paddock, Nathaniel A.; Gutmann, Torsten; Buntkowsky, Gerd

doi:10.1007/s10953-023-01265-4

Cited by 3 publications

(3 citation statements)

References 66 publications

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“…As exemplified for the viscosity (right panel of Figure 12), the addition of 5-TBIPA increases solution density and viscosity. Combined with the finding that 5-TBIPA consistently self-diffuses at about half the rate as PEG200 at all investigated experimental conditions [157], this suggests strong attractive solute-solvent interactions, likely through hydrogen bonding interactions. In contrast, the addition of TEMPO causes lower solution densities and viscosities, suggesting that the solute-solvent interactions of TEMPO lead to an overall weakening of the intermolecular interactions present compared to neat PEG200.…”

Section: Molecular Dynamics Simulations Of Pegmentioning

confidence: 63%

“…Overall, these findings illustrate that applications using PEG200 as solvent should be robust with respect to tolerance to batch-to-batch variations from the same or different vendor sources and levels of water impurity. In preparation for future MD simulations of solutions with PEG as the solvent, experimental data have also been measured for two different solutes of interest in PEG200, namely 2,2,6,6-tetramethylpiperidinyloxyl (TEMPO) and 5-tert-butylisophthalic acid (5-TBIPA) [157]. 5-TBIPA was chosen as a model reagent for the synthesis of MOFs [158].…”

Section: Molecular Dynamics Simulations Of Pegmentioning

confidence: 99%

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Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

Haro Mares,

Döller,

Wissel

et al. 2024

Molecules

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This review gives an overview of current trends in the investigation of confined molecules such as water, small and higher alcohols, carbonic acids, ethylene glycol, and non-ionic surfactants, such as polyethylene glycol or Triton-X, as guest molecules in neat and functionalized mesoporous silica materials employing solid-state NMR spectroscopy, supported by calorimetry and molecular dynamics simulations. The combination of steric interactions, hydrogen bonds, and hydrophobic and hydrophilic interactions results in a fascinating phase behavior in the confinement. Combining solid-state NMR and relaxometry, DNP hyperpolarization, molecular dynamics simulations, and general physicochemical techniques, it is possible to monitor these confined molecules and gain deep insights into this phase behavior and the underlying molecular arrangements. In many cases, the competition between hydrogen bonding and electrostatic interactions between polar and non-polar moieties of the guests and the host leads to the formation of ordered structures, despite the cramped surroundings inside the pores.

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Section: Molecular Dynamics Simulations Of Pegmentioning

confidence: 63%

Section: Molecular Dynamics Simulations Of Pegmentioning

confidence: 99%

Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

Haro Mares,

Döller,

Wissel

et al. 2024

Molecules

Self Cite

View full text Add to dashboard Cite

show abstract

“…However, the shown estimated uncertainties based on error propagation range from 0.5 to 1.6. It is also possible that the obtained radii may have been slightly overestimated, as was also recently observed for PEG200 . Regardless, the formation of dimers or oligomers is not indicated because the hydrodynamic radius would significantly increase.…”

Section: Discussionmentioning

confidence: 84%

Densities, Viscosities, and Self-Diffusion Coefficients of Octan-1-ol and Related Ether-Alcohols

Hoffmann,

Gonzalez,

Huynh

et al. 2024

J. Chem. Eng. Data

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Density, viscosity, and self-diffusion coefficients are reported for octan-1-ol and the related ether-alcohols 2-pentoxyethan-1-ol, 3-butoxypropan-1-ol, 4-propoxybutan-1-ol, 5-ethoxypentan-1-ol, and 6-methoxyhexan-1-ol covering temperature ranges from 298.15 to 359.15 K. These new data reveal structure− property relationships affected by the presence and the position of the ether moiety in the molecular structure of the ether-alcohols. Compared to octan-1-ol, the presence of the ether moiety causes an increase in intermolecular hydrogen bonding interactions, resulting in higher densities. The increase in density is less pronounced for those ether-octanols that engage in intramolecular hydrogen bonding. As for the effects of the ether moiety on the dynamics, these are generally faster for the ether-alcohols compared to octan-1ol, suggesting that hydrogen bonding between ether oxygen and hydroxy hydrogen is weaker compared to hydrogen bonding between two hydroxy groups. The activation energies obtained from an Arrhenius analysis are higher for translational motion than for momentum transfer for all alcohols. There are additional finer details across the ether alcohols for these activation barriers. These differences cancel out for the mathematical product of self-diffusion coefficient and viscosity (Dη). The effect of water impurities on the studied properties was also investigated and found to lead to small increases in densities for all alcohols. Viscosities decrease for octan-1-ol and 2-pentoxyethan-1-ol but increase for the other ether-alcohols that can engage in intramolecular hydrogen bonding.

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Insight of interaction in kojic acid/urea derivatives deep eutectic solvent from physicochemical characterization and computation simulation

Cao,

Chen,

Deng

2024

Journal of Molecular Liquids

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Solute–Solvent Interactions of 2,2,6,6-Tetramethylpiperidinyloxyl and 5-Tert-Butylisophthalic Acid in Polyethylene Glycol as Observed by Measurements of Density, Viscosity, and Self-Diffusion Coefficient

Cited by 3 publications

References 66 publications

Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

Densities, Viscosities, and Self-Diffusion Coefficients of Octan-1-ol and Related Ether-Alcohols

Insight of interaction in kojic acid/urea derivatives deep eutectic solvent from physicochemical characterization and computation simulation

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