模拟质子转移反应在质子液体 1-甲基咪唑醋酸盐中。
Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate.
机构信息
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria.
Vienna Doctoral School in Chemistry (DoSChem), University of Vienna, Währinger Straße 42, 1090 Vienna, Austria.
出版信息
Phys Chem Chem Phys. 2022 Apr 20;24(16):9277-9285. doi: 10.1039/d2cp00643j.
Proton transfer reactions can enhance conductivity in protic ionic liquids. However, several proton reactions are possible in a multicomponent system of charged and neutral species, resulting in a complex reaction network. Probabilities and equilibrium concentrations of the involved species are modeled by the combination of reducible Markov chains and quantum-mechanical calculations.
质子转移反应可以提高质子离子液体的电导率。然而，在带电和中性物种的多组分体系中可能存在几种质子反应，从而导致复杂的反应网络。涉及的物种的概率和平衡浓度通过可约马尔可夫链和量子力学计算的组合来建模。
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