碱金属离子在水-1，2-二氯乙烷界面上的易化转移：关于碱金属阳离子-1，10-菲咯啉配合物的从头计算
Facilitated alkali ion transfer at the water 1,2-dichloroethane interphase: Ab-initio calculations concerning alkaline metal cation - 1,10-phenanthroline complexes
摘要：
本文对碱金属与1，10-菲咯啉络合反应的热力学进行了一系列计算。这是一个实验事实，在水-1，2-二氯乙烷界面的转移自由能的顺序是由不同的阳离子的电荷/尺寸比;较大的阳离子显示较低的转移自由能。在有机相中存在1，10-菲咯啉时，转移自由能的顺序被逆转。我们设计了一个转移过程的热力学循环，并通过从头计算得出结论，在phen的存在下，转移的自由能是由PHEN/M $^{+}$复合物的稳定性，这解释了从理论的角度来看，观察到的趋势。
英文摘要：
A series of calculations on the energetics of complexation of alkaline metals with 1,10-phenanthroline are presented. It is an experimental fact that the ordering of the free energy of transfer across the water - 1,2-dichloroethane interphase is governed by the charge / size ratio of the diferent cations; the larger cations showing the lower free energy of transfer. This ordering of the free energies of transfer is reverted in the presence of 1,10-phenanthroline in the organic phase. We have devised a thermodynamic cycle for the transfer process and by means of ab-initio calculations have drawn the conclusion that in the presence of phen the free energy of transfer is governed by the stability of the PHEN/M $^{+}$complex, which explains the observed tendency from a theoretical point of view.
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