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Structural and dynamical investigation of glassforming smectogen by X-ray diffraction and infra-red spectroscopy aided by density functional theory calculations
Soft Condensed Matter · Submitted 13 Sep 2024
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim The presumption of the hexatic smectic FA* or IA* phase is supported by the splitting of the absorption bands related to the C=O stretching in the supercooled state, which is absent in the smectic CA* phase above the melting temperature.
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The abstract, sentence by sentence
Molecular arrangement in the chiral smectic phases of the glassforming (S)-4'-(1-methylheptylcarbonyl)biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy) heptyl-1-oxy]benzoate is investigated by X-ray diffraction. An increased correlation length of the positional short-range order in the supercooled state agrees with the previous assumption of the hexatic smectic phase. However, the registered X-ray diffraction patterns are not typical for the hexatic phases. Comparison of the smectic layer spacing and optical tilt angle indicates a strongly non-linear shape of molecules, which enables choice of the molecular models obtained by DFT calculations, used subsequently to interpret the infra-red spectra. The presumption of the hexatic smectic FA* or IA* phase is supported by the splitting of the absorption bands related to the C=O stretching in the supercooled state, which is absent in the smectic CA* phase above the melting temperature. The glass transition affects the temperature dependence of the smectic layer spacing but only subtly impacts the infra-red spectra. Application of the k-means cluster analysis enables distinction between the infra-red spectra below and above the glass transition temperature, but only for certain spectral ranges.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | Molecular arrangement in the chiral smectic phases of the glassforming (S)-4'-(1-methylheptylcarbonyl)biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy) heptyl-1-oxy]benzoate is investigated by X-ray diffraction. | contribution 0.94 | 0.92 | 0.04 | asserted 0.99 |
| s1 | An increased correlation length of the positional short-range order in the supercooled state agrees with the previous assumption of the hexatic smectic phase. | result 0.65 | 0.77 | 0.15 | hedged possibility 0.55 |
| s2 | However, the registered X-ray diffraction patterns are not typical for the hexatic phases. | result 0.88 | 0.89 | 0.11 | asserted 1.00 |
| s3 | Comparison of the smectic layer spacing and optical tilt angle indicates a strongly non-linear shape of molecules, which enables choice of the molecular models obtained by DFT calculations, used subsequently to interpret the infra-red spectra. | result 0.41 | 0.90 | 0.10 | hedged possibility 0.80 |
| s4 | The presumption of the hexatic smectic FA* or IA* phase is supported by the splitting of the absorption bands related to the C=O stretching in the supercooled state, which is absent in the smectic CA* phase above the melting temperature. | interpretation 0.67 | 0.83 | 0.24 | asserted 0.54 |
| s5 | The glass transition affects the temperature dependence of the smectic layer spacing but only subtly impacts the infra-red spectra. | result 1.00 | 0.87 | 0.10 | asserted 1.00 |
| s6 | Application of the k-means cluster analysis enables distinction between the infra-red spectra below and above the glass transition temperature, but only for certain spectral ranges. | result 0.71 | 0.90 | 0.08 | asserted 0.98 |
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Original abstract
Molecular arrangement in the chiral smectic phases of the glassforming (S)-4'-(1-methylheptylcarbonyl)biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy) heptyl-1-oxy]benzoate is investigated by X-ray diffraction. An increased correlation length of the positional short-range order in the supercooled state agrees with the previous assumption of the hexatic smectic phase. However, the registered X-ray diffraction patterns are not typical for the hexatic phases. Comparison of the smectic layer spacing and optical tilt angle indicates a strongly non-linear shape of molecules, which enables choice of the molecular models obtained by DFT calculations, used subsequently to interpret the infra-red spectra. The presumption of the hexatic smectic FA* or IA* phase is supported by the splitting of the absorption bands related to the C=O stretching in the supercooled state, which is absent in the smectic CA* phase above the melting temperature. The glass transition affects the temperature dependence of the smectic layer spacing but only subtly impacts the infra-red spectra. Application of the k-means cluster analysis enables distinction between the infra-red spectra below and above the glass transition temperature, but only for certain spectral ranges.
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