A study of the temperature dependence of the infrared absorption cross-sections of 2,2,3,3,3-pentafluoropropanol in the range of 298–362  K

Godin, Paul; Cabaj, Alex; Xu, Li‐Hong; Bris, Karine Le

doi:10.1016/j.jqsrt.2016.05.031

Cited by 9 publications

(4 citation statements)

References 17 publications

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“…1 It is also considered to be a potential replacement of hydrofluorocarbons which have large global warming potentials. 2 Characterizing the properties of the PFP monomer and its hydrogen-bonded adducts at the molecular level would be a crucial initial step in understanding the PFP aggregation behavior in the condensed phase and its role in the C–H activation mechanism. A closely related fluorinated alcohol is 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) whose ‘magical solvent effect’ for the Pd-catalyzed C–H activation was very recently reviewed.…”

Section: Introductionmentioning

confidence: 99%

2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion

Seifert

Insausti

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion

Seifert

Insausti

et al. 2022

Phys. Chem. Chem. Phys.

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“…Although α‐CH stretches in alkoxide ions shift dramatically, α‐methylene HCH scissors and wagging motions do not appear to do so. As Figure shows, for example, in ion 3 they occur quite close to the predicted anharmonic values of 1461 cm −1 (HCH bend) and 1398 cm −1 (HCH wag), not far from where they are observed in the corresponding neutral alcohol . In other words, the weakening of CH bonds seems to manifest itself only in stretching motions.…”

Section: Figurementioning

confidence: 99%

Low‐Frequency CH Stretch Vibrations of Free Alkoxide Ions

Berden

Morton

2016

Angewandte Chemie

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CH stretches in hydrocarbon cations often shift to lower frequencies relative to neutral molecules,because they do not have sufficient electrons to give every bond an electron pair. Ap arallel effect in negatively charged species has not been previously observed. Here we showt hat CH bond weakening occurs in alkoxide anions as ac onsequence of hyperconjugation. The reasoning differs somewhat from the case of positively charged ions,b ut the net effect is the same:t o lower CH stretching frequencies by hundreds of wavenumbers.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under http://dx.

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“…[1] It is also considered to be greenhouse gas pollutant because it is radiatively active in the mid-infrared region. [2] Moreover, a PFP + water mixture can be employed as a biodegradable firefighting foam. [3] For these reasons, understanding the non-covalent interactions between PFP and water in the gas phase at the molecular level is desirable.…”

Section: Introductionmentioning

confidence: 99%

“…2,2,3,3,3‐pentafluoropropanol (PFP) is an important solvent for organic syntheses [1] . It is also considered to be greenhouse gas pollutant because it is radiatively active in the mid‐infrared region [2] . Moreover, a PFP+water mixture can be employed as a biodegradable firefighting foam [3] .…”

Section: Introductionmentioning

confidence: 99%

Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions

Seifert

Oswald

et al. 2022

ChemPhysChem

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The 2,2,3,3,3-pentafluoropropanol (PFP) monomer can exist in five conformations defined by the CCCO and CCOH dihedral angles: four mirror-imaged pairs (G + g + /G-g-, G + g-/G-g + , G + t/G-t, Tg + /Tg-) and an achiral Tt form. We examined the conformational landscape of the PFP•••water complex using chirped pulsed Fourier transform microwave spectroscopy and theoretical calculations. Rotational spectra of two PFPand seven deuterated isotopologues of each, were assigned. Tunneling splittings were observed for both conformers and are attributed to the exchange of the bonded and non-bonded hydrogen atoms of water. On the other hand, the tunneling splitting associated with the OH flipping motion in PFPTg + /Tg-appears to be quenched upon hydrogen bonding with water. The large amplitude motions associated with the water subunits were examined in detail to explain the very different magnitudes of the experimental and theoretical permanent electric dipole moment components. The study highlights the challenge in correctly identifying the conformers observed when large amplitude motions are involved. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses, as well as electrostatic potential (ESP) calculations were carried out to explore the nature of the non-covalent interactions and to appreciate the effects of fluorination.

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A study of the temperature dependence of the infrared absorption cross-sections of 2,2,3,3,3-pentafluoropropanol in the range of 298–362 K

Cited by 9 publications

References 17 publications

2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion

2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion

Low‐Frequency CH Stretch Vibrations of Free Alkoxide Ions

Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions

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