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The structure of the hydrogen ion (H(aq)+) in water.

  • Author(s): Stoyanov, Evgenii S
  • Stoyanova, Irina V
  • Reed, Christopher A
  • et al.

Published Web Location

https://doi.org/10.1021/ja9101826
Abstract

The hydrogen ion in water, H(aq)(+), is a unique H(13)O(6)(+) entity that defines the boundary of positive-charge delocalization. Its central unit is neither a C(3v) H(3)O(+) Eigen-type ion nor a typical H(5)O(2)(+) Zundel-type ion. IR spectroscopy indicates that the H(13)O(6)(+) ion has an unexpectedly long central O...O separation (>>2.43 A), showing that in comparison with the gas and solid phases, the environment of liquid water is uniquely proficient in delocalizing positive charge. These results will change the description of H(aq)(+) in textbooks of chemistry, and a more extensive delocalization of positive charge may need to be incorporated into descriptions of mechanisms of aqueous proton transport.

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