Heger, Matthias published the artcileBracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol, Application of 3,3,3-Trifluoropropan-1-ol, the publication is Physical Chemistry Chemical Physics (2015), 17(15), 9899-9909, database is CAplus and MEDLINE.
The intramol. 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-chem. 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 mol. 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.
Physical Chemistry Chemical Physics published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C3H5F3O, Application of 3,3,3-Trifluoropropan-1-ol.
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