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Issue 7, 2015
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Geometry of the magic number H+(H2O)21 water cluster by proxy

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Abstract

Abundance mass spectra, obtained upon carefully electrospraying solutions of tert-butanol (TB) in water into a mass spectrometer, display a systematic series of peaks due to mixed H+(TB)m(H2O)n clusters. Clusters with m + n = 21 have higher abundance (magic number peaks) than their neighbours when m ≤ 9, while for m > 9 they have lower abundance. This indicates that the mixed TB–H2O clusters retain a core hydrogen bonded network analogous to that in the famous all-water H+(H2O)21 cluster up to the limit m = 9. The limiting value corresponds to the number of dangling O–H groups pointing out from the surface of the degenerated pentagonal dodecahedral, considered to be the lowest energy form of H+(H2O)21; the experimental findings therefore support this geometry. The experimental findings are supported by ab initio quantum chemical calculations to provide a consistent framework for the interpretation of these kinds of experiments.

Graphical abstract: Geometry of the magic number H+(H2O)21 water cluster by proxy

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Publication details

The article was received on 12 Nov 2014, accepted on 12 Jan 2015 and first published on 26 Jan 2015


Article type: Paper
DOI: 10.1039/C4CP05246C
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Citation: Phys. Chem. Chem. Phys., 2015,17, 5466-5473
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    Geometry of the magic number H+(H2O)21 water cluster by proxy

    M. J. Ryding, R. Izsák, P. Merlot, S. Reine, T. Helgaker and E. Uggerud, Phys. Chem. Chem. Phys., 2015, 17, 5466
    DOI: 10.1039/C4CP05246C

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