Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.

  title={Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.},
  author={Marco Campetella and Daniele Bovi and Ruggero Caminiti and Leonardo Guidoni and Luigi Bencivenni and Lorenzo Gontrani},
  journal={The Journal of chemical physics},
  volume={145 2},
In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated… 
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Hydration dynamics of aqueous nitrate.

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An energy dispersive x-ray scattering and molecular dynamics study of liquid dimethyl carbonate.

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In conclusion, the interpretation of structural heterogeneity in PILs and also in APILs is proposed and the linear orientation is preferred for both the N···HO hydrogen bonding in a molecular complex and the NH···O one in an ion pair.

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