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Facilitated alkali ion transfer at the water 1,2-dichloroethane interphase: Ab-initio calculations concerning alkaline metal cation - 1,10-phenanthroline complexes

C. Sanchez·S. A. Dassie·A. M. Baruzzi·E. P. M. Leiva
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Abstract

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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C. Sanchez, S. A. Dassie, A. M. Baruzzi, E. P. M. Leiva. 1997-09-09. Facilitated alkali ion transfer at the water 1,2-dichloroethane interphase: Ab-initio calculations concerning alkaline metal cation - 1,10-phenanthroline complexes. https://arxiv.org/abs/physics/9709015

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