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首页> 外文期刊>The Journal of Chemical Physics >Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics
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Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

机译：硝酸2-甲氧基乙铵（2-OMeEAN）的结构和振动研究：从头算分子动力学对实验结果的解释

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摘要

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 vibrational density of states as well as harmonic frequency calculations of selected gas phase clusters. Particular attention was addressed to the high frequency region of the cation (omega > 2000 cm(-1)), where the vibrational motions involve the NH3+ group responsible for hydrogen bond formation, and to the frequency range 1200-1400 cm(-1) where the antisymmetric stretching mode (v(3)) of nitrate is found. Its multiple absorption lines in the liquid arise from the removal of the degeneracy present in the D-3h symmetry of the isolated ion. Our ab initio molecular dynamics leads to a rationalization of the frequency shifts and splittings, which are inextricably related to the structural modifications induced by a hydrogen bonding environment. The DFT calculations lead to an inhomogeneous environment. Published by AIP Publishing.
机译：在这项工作中，我们报告了从头算分子动力学出发，对2-甲氧基乙基硝酸铵本体相的分析。表征了离子液体的结构和动力学特征，并将计算结果与实验X射线衍射图，红外光谱数据以及分子动力学模拟得到的结果进行了比较。实验红外光谱在计算出的态振动密度以及所选气相簇的谐波频率计算的支持下得到了解释。特别关注阳离子的高频区域（ω> 2000 cm（-1）），该区域的振动运动涉及负责氢键形成的NH3 +基团，并且频率范​​围为1200-1400 cm（-1）发现硝酸盐的反对称拉伸模式（v（3））。它在液体中的多个吸收线是由于消除了分离离子的D-3h对称性中存在的简并性而引起的。我们的从头算分子动力学导致频移和分裂的合理化，这与氢键环境引起的结构修饰密不可分。 DFT计算导致不均匀的环境。由AIP Publishing发布。

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