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Issue 40, 2020
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Structural and dynamical features of the 2,2,2-trifluoroethanol⋯ammonia complex

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Abstract

The 1 : 1 adduct of 2,2,2-trifluoroethanol (TFE) with ammonia was investigated using a combination of chirped pulse and cavity-based Fourier transform microwave spectroscopy and computational methods. Rotational spectra of the most stable TFE⋯NH3 conformer and seven deuterium and 15N isotopologues were identified, and this led to a determination of partial rs and ro structures. The observed complex exhibits a gauche conformation of TFE with ammonia inserted into the existing intramolecular hydrogen-bonded ring of TFE. The adduct is stabilised by a delicate interplay between the primary O–H⋯N hydrogen-bond and secondary N–H⋯F interactions between TFE and ammonia. Evidence for several internal-dynamics effects was found in the rotational spectra. The ammonia subunit shows an almost free internal rotation. Tunneling between the gauche forms, g+ and g−, of TFE is quenched by the hydrogen-bond interactions with ammonia.

Graphical abstract: Structural and dynamical features of the 2,2,2-trifluoroethanol⋯ammonia complex

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Article information


Submitted
21 Jun 2020
Accepted
01 Oct 2020
First published
06 Oct 2020

Phys. Chem. Chem. Phys., 2020,22, 23019-23027
Article type
Paper

Structural and dynamical features of the 2,2,2-trifluoroethanol⋯ammonia complex

J. Thomas, I. Peña, C. D. Carlson, Y. Yang, W. Jäger and Y. Xu, Phys. Chem. Chem. Phys., 2020, 22, 23019
DOI: 10.1039/D0CP03329D

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