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Issue 15, 2015
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Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

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Abstract

The intramolecular OH⋯F hydrogen bond in 3,3,3-trifluoropropanol (TFP) exerts a subtle stabilizing effect that, when compared to the non-fluorinated analog, reorders the five distinguishable conformers and widens the gap between the two most stable structures. Here, we combine findings from Raman spectroscopy in supersonic expansions and high-level quantum-chemical calculations to bracket the energy difference between the two most stable TFP structures at 1.7(5) kJ mol−1. The torsional potential energy surface suggests consecutive backbone and OH torsional motions for the conformer interconversion, which are discussed in the framework of supersonic jet cooling as a function of nozzle temperature. The picture of a bistable cold molecule with trans or gauche backbone emerges, in which the OH group controls the energy difference and modulates the high barrier separating the heavy atom frames.

Graphical abstract: Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

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Publication details

The article was received on 15 Dec 2014, accepted on 06 Mar 2015 and first published on 17 Mar 2015


Article type: Paper
DOI: 10.1039/C4CP05868B
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Citation: Phys. Chem. Chem. Phys., 2015,17, 9899-9909
  • Open access: Creative Commons BY license
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    Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

    M. Heger, K. E. Otto, R. A. Mata and M. A. Suhm, Phys. Chem. Chem. Phys., 2015, 17, 9899
    DOI: 10.1039/C4CP05868B

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