Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.
2015-04-21 | journal article. A publication with affiliation to the University of Göttingen.
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Heger, Matthias, et al. "Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.." Physical Chemistry, Chemical Physics, vol. 17, no. 15, 2015, pp. 9899-9909, doi: 10.1039/c4cp05868b.
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Details
- Authors
- Heger, Matthias; Otto, Katharina E.; Mata, Ricardo A. ; Suhm, Martin A.
- 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.
- Issue Date
- 21-April-2015
- Journal
- Physical Chemistry, Chemical Physics
- Organization
- Institut für Physikalische Chemie
- ISSN
- 1463-9084
- eISSN
- 1463-9084
- Language
- English
- Sponsor
- German Research Foundation [DFG SU 121/2-2]