Hydration and mobility of HO-(aq)

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The hydroxide anion plays an essential role in many chemical and biochemical reactions. But questions of its hydration state and transport in water are currently controversial. Here we address this situation using the quasi-chemical theory of solutions. The simplest such approach suggests that HO [H20]3- is the most probable species at infinite dilution in aqueous solution under standard conditions, followed by the HO . [H20]2- and HO . [HzO]- forms which are close together in stablity. HO . [H20]4- is less stable, in contrast to recent proposals that the latter structure is the most stable hydration species in solution. Ab ... continued below

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7 p.

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Asthagiri, D. (Dilipkumar); Pratt, Lawrence Riley; Kress, J. D. (Joel D.) & Gomez, M. A. (Maria A.) October 31, 2002.

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The hydroxide anion plays an essential role in many chemical and biochemical reactions. But questions of its hydration state and transport in water are currently controversial. Here we address this situation using the quasi-chemical theory of solutions. The simplest such approach suggests that HO [H20]3- is the most probable species at infinite dilution in aqueous solution under standard conditions, followed by the HO . [H20]2- and HO . [HzO]- forms which are close together in stablity. HO . [H20]4- is less stable, in contrast to recent proposals that the latter structure is the most stable hydration species in solution. Ab initio molecular dynamics results presented here support the dominance of the tri-hydrated form, but that the population distribution is broad and sensitive to solution conditions. On the basis of these results, the mobility of hydroxide can be simply that of a proton hole. This contrasts with recent proposals invoking the interconversion of a stable 'trap' structure HO . [H20]4- to HO . [H20]3- as the rate determining step in the transport process.

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7 p.

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  • Submitted to: Proceedings of the International Academy of Science

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  • Report No.: LA-UR-02-7006
  • Grant Number: none
  • Office of Scientific & Technical Information Report Number: 976436
  • Archival Resource Key: ark:/67531/metadc929975

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • October 31, 2002

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 6:39 p.m.

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Asthagiri, D. (Dilipkumar); Pratt, Lawrence Riley; Kress, J. D. (Joel D.) & Gomez, M. A. (Maria A.). Hydration and mobility of HO-(aq), article, October 31, 2002; United States. (digital.library.unt.edu/ark:/67531/metadc929975/: accessed December 13, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.