2020
DOI: 10.1039/d0cp04205f
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Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute–water interactions

Abstract: The ability to locally tune solute-water interactions and thus control the hydrophilic/hydrophobic character of a solute is key to control molecular self-assembly and to develop new drugs and biocatalysts; it...

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Cited by 5 publications
(17 citation statements)
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References 87 publications
(101 reference statements)
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“…The areas of these dangling OH bands were used to obtain ⟨ k ⟩ with eq , after appropriate normalization and assuming that the Raman cross section of an OH group is independent of its hydrogen-bonding state. These results reveal that the dangling OH band intensities invariably increase with temperature, as is also the case for n -alcohols and fluorinated ethanol. ,, …”
Section: Resultssupporting
confidence: 64%
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“…The areas of these dangling OH bands were used to obtain ⟨ k ⟩ with eq , after appropriate normalization and assuming that the Raman cross section of an OH group is independent of its hydrogen-bonding state. These results reveal that the dangling OH band intensities invariably increase with temperature, as is also the case for n -alcohols and fluorinated ethanol. ,, …”
Section: Resultssupporting
confidence: 64%
“…Thus, the increased dangling OH population is evidently associated with a disordering (decrease in tetrahedrality) of the hydration shell, as was observed in prior studies of the hydration-shell spectra and structures of fluorinated ethanols. The dangling OH bands for the fluorinated diols, as shown in the inset of Figure D, partially overlap with a hydrogen-bonded OH band; in Figure , this underlying background was subtracted by assuming that its shape is the same as the local shape of the OH stretch band of pure water. , …”
Section: Resultsmentioning
confidence: 99%
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