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Issue 31, 2011
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From a localized H3O radical to a delocalized H3O+⋯e solvent-separated pair by sequential hydration

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Abstract

The impact of microhydration on the electronic structure and reactivity of the H3O moiety is investigated by ab initio calculations. In the gas phase, H3O is a radical with spin density localized on its hydrogen end, which is only kinetically stable and readily decomposes into a water molecule and a hydrogen atom. When solvated by a single water molecule, H3O preserves to a large extent its radical character, however, two water molecules are already capable to shift most of the spin density to the solvent. With three solvating water molecules this shift is practically completed and the system is best described as a solvent-separated pair of a hydronium cation and a hydrated electron. The electronic structure of this system and its proton transfer reactivity leading to formation of a hydrogen atom already resemble those of a proton–electron pair in bulk water.

Graphical abstract: From a localized H3O radical to a delocalized H3O+⋯e− solvent-separated pair by sequential hydration

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Publication details

The article was received on 15 Mar 2011, accepted on 14 Jun 2011 and first published on 12 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP20764D
Citation: Phys. Chem. Chem. Phys., 2011,13, 14003-14009

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    From a localized H3O radical to a delocalized H3O+⋯e solvent-separated pair by sequential hydration

    F. Uhlig, O. Marsalek and P. Jungwirth, Phys. Chem. Chem. Phys., 2011, 13, 14003
    DOI: 10.1039/C1CP20764D

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