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arXiv · 1707.08436

Hydrogen Bonding in Protic Ionic Liquids: Structural Correlations, Vibrational Spectroscopy, and Rotational Dynamics of Liquid Ethylammonium Nitrate

Tobias Zentel·Viviane Overbeck·Dirk Michalik·Oliver Kühn·Ralf Ludwig
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Abstract

The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional network of hydrogen bonds with moderate strengths, which makes it distinct from related triethylammonium-based ionic liquids. First, the network's flexibility is manifested in a not very pronounced correlation of the hydrogen bond geometries, which is caused by rapid interchanges of bonding partners. The large flexibility of the network leads to a substantial broadening of the mid-IR absorption band, with the contributions due to N-H stretching motions ranging from 2800 to 3250~\cm. Finally, the different dynamics are also seen in the rotational correlation of the N-H bond vector, where a correlation time as short as 16.1~ps is observed.

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Tobias Zentel, Viviane Overbeck, Dirk Michalik, Oliver Kühn, Ralf Ludwig. 2017-10-26. Hydrogen Bonding in Protic Ionic Liquids: Structural Correlations, Vibrational Spectroscopy, and Rotational Dynamics of Liquid Ethylammonium Nitrate. https://doi.org/10.1088/1361-6455%2Faa9a9e

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