Calculation of vibrational spectra and rotational isomerism of perfluoroparaffins. n-C4F10 and n-C6F14 molecules

Pirozhnaya, L.N.; Zubkova, O. B.

doi:10.1007/bf00748361

Cited by 1 publication

(2 citation statements)

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“…In the 3100–2700 and 1500–1400 cm –1 spectral regions, only n -hexane absorbs; the 1400–1150 cm –1 region corresponds almost exclusively to PFH bands, and in the 1000–500 cm –1 region, the two components’ bands overlap. The complete band assignment is summarized in Table S1 of the Supporting Information. ,− …”

Section: Resultsmentioning

confidence: 99%

“…Information on PFH may be retrieved from two spectral ranges: 1375−1025 cm −1 , the CF stretching region without a significant contribution from the n-hexane spectrum, and 1025−625 cm −1 , with strong/medium PFH bands partially overlapped with weak/very weak bands of n-hexane. There are several PFH bands that can be correlated with conformers, 47 in particular, the CF 3 deformations at 795 and 712 cm −1 (symmetric and antisymmetric of TTT conformer) and at 816 and 731 cm −1 (symmetric and antisymmetric of TTG conformer). 46 As previously stated, the PFH conformer referred to as TTT is not a truly all-trans, as the F atoms are not eclipsed.…”

Section: Resultsmentioning

confidence: 99%

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Alkane Coiling in Perfluoroalkane Solutions: A New Primitive Solvophobic Effect

Morgado¹,

García

Martins

et al. 2017

Langmuir

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In this work, we demonstrate that n-alkanes coil when mixed with perfluoroalkanes, changing their conformational equilibria to more globular states, with a higher number of gauche conformations. The new coiling effect is here observed in fluids governed exclusively by dispersion interactions, contrary to other examples in which hydrogen bonding and polarity play important roles. FTIR spectra of liquid mixtures of n-hexane and perfluorohexane unambiguously reveal that the population of n-hexane molecules in all-trans conformation reduces from 32% in the pure n-alkane to practically zero. The spectra of perfluorohexane remain unchanged, suggesting nanosegregation of the hydrogenated and fluorinated chains. Molecular dynamics simulations support this analysis. The new solvophobic effect is prone to have a major impact on the structure, organization, and therefore thermodynamic properties and phase equilibria of fluids involving mixed hydrogenated and fluorinated chains.

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