Is ammonia a better solvent than water for contact ion pairs?

The Journal of Physical Chemistry. B
German SciainiRoberto Fernandez-Prini

Abstract

The existence of a charge-transfer-to-solvent process when a KI contact ion pair (CIP) dissolved in supercritical water (SCW) is excited by UV light was confirmed by use of electronic structure calculations applied to molecular dynamics trajectories. We observed similar behavior with fluid density as that found for the KI-CIP in supercritical ammonia (SCA); nevertheless, there are some distinct features in the two supercritical solvents. First, the effect of the solvent field due to the molecules lying beyond the first solvation shell is very different in SCW compared with that observed in SCA; in SCW it actually has a destabilizing effect over the ground and excited states. Second, our results for the thermodynamic behavior of the CIP indicate that SCA is better solvent than SCW for this species. The differences found can be attributed to the solvent molecules surrounding the CIP and bridging the two ions; they shield more efficiently the ion pair from long-range solvent effects in SCA. The different behavior is partially attributed to a stronger solvent-solvent interaction in SCW than in SCA.

References

Feb 27, 2003·Journal of the American Chemical Society·Helen ThompsonAlan K Soper
May 5, 2006·The Journal of Physical Chemistry. B·German SciainiRoberto Fernandez-Prini
Jul 21, 2006·The Journal of Physical Chemistry. B·Germán SciainiRoberto Fernández-Prini
Oct 27, 2006·Physical Chemistry Chemical Physics : PCCP·Germán SciainiRoberto Fernández-Prini

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