Posts Tagged ‘low energy structure’

Interactions responsible for the lowest energy structure of the trimer of fluoroethanol.

Friday, October 23rd, 2015
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Steve Bachrach on his own blog has commented on a recent article[1] discussing the structure of the trimer of fluoroethanol. Rather than the expected triangular form with three OH—O hydrogen bonds, the lowest energy form only had two such bonds, but it matched the microwave data much better. Here I explore this a bit more.

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References

  1. J. Thomas, X. Liu, W. Jäger, and Y. Xu, "Unusual H-Bond Topology and Bifurcated H-bonds in the 2-Fluoroethanol Trimer", Angewandte Chemie International Edition, vol. 54, pp. 11711-11715, 2015. http://dx.doi.org/10.1002/anie.201505934