Hydrated Magnesium Cations Mg(+)(H(2)O)(n), n approximate to 20-60, Exhibit Chemistry of the Hydrated Electron in Reactions with O(2) and CO(2).

van der Linde, C., Akhgarnusch, A., Siu, C. K. and Beyer, M. K. (2011) Hydrated Magnesium Cations Mg(+)(H(2)O)(n), n approximate to 20-60, Exhibit Chemistry of the Hydrated Electron in Reactions with O(2) and CO(2). Journal of Physical Chemistry A, 115 (36). pp. 10174-10180. DOI 10.1021/jp206140k.

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Abstract

Ion molecule reactions of Mg(+)(H(2)O)(n), n approximate to 20-60, with O(2) and CO(2) are studied by Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometry. O(2) and CO(2) are taken up by the clusters. Both reactions correspond to the chemistry of hydrated electrons (H(2)O)(n)(-). Density functional theory calculations predicted that the solvation structures of Mg(+)(H(2)O)(16) contain a hydrated electron that is solvated remotely from a hexa-coordinated Mg(2+). Ion-molecule reactions between Mg(+)(H(2)O)(16) and O(2) or CO(2) are calculated to be highly exothermic. Initially, a solvent-separated ion pair is formed, with the hexa-coordinated Mg(2+) ionic core being well separated from the O(2)(center dot-) or CO(2)(center dot-). Rearrangements of the solvation structure are possible and produce a contact-ion pair in which one water molecule in the first solvation shell of Mg(2+) is replaced by O(2)(center dot-) or CO(2)(center dot-).

Document Type: Article
Keywords: infrared radiative dissociation initio molecular-dynamics total-energy calculations sodium-water clusters wave basis-set gas-phase ab-initio unimolecular dissociation intracluster reactions blackbody radiation
Research affiliation: Kiel University
Refereed: Yes
DOI etc.: 10.1021/jp206140k
ISSN: 1089-5639
Date Deposited: 01 Nov 2012 05:04
Last Modified: 23 Jan 2013 10:01
URI: http://oceanrep.geomar.de/id/eprint/19065

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