J Phys Chem B. 2009 Nov 26;113(47):15419-22. doi: 10.1021/jp907204x.
Thermochemistry calculations on positively charged aggregates of protic ionic liquids (PILs) support the aggregation pattern observed in electrospray ionization mass spectra (ESI-MS) (Kennedy, D. F.; Drummond, C. J. J. Phys. Chem. B 2009, 113, 5690-5693). We can show that for ethyl ammonium nitrate (EAN) C8A7(+) is the far most stable aggregate for enthalpic and entropic reasons as well. The stability can be understood by the formation of a compact hydrogen-bond network. The strength of the H-bond network in C8A7(+) makes this aggregate the most stable independent from the length of the cation alkyl chain length and the chosen solvent. Such strongly bound aggregates may justify the classification of PILs as "poor ionic liquids".
质子离子液体（PILs）正离子聚集体的热化学计算支持电喷雾电离质谱（ESI-MS）中观察到的聚集模式（Kennedy，DF；Drummond，CJ J. Phys. Chem. B 2009，113，5690-5693）。我们可以表明，对于硝酸乙酯铵（EAN），C8A7（+）由于焓和熵的原因也是远最稳定的聚集体。通过形成紧凑的氢键网络可以理解稳定性。C8A7（+）中氢键网络的强度使得该聚集体在独立于阳离子烷基链长度和所选溶剂的情况下成为最稳定的聚集体。这种强结合的聚集体可能证明 PILs 被归类为“不良离子液体”是合理的。
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