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Comptes Rendus Chimie
Volume 18, n° 5
pages 511-515 (mai 2015)
Doi : 10.1016/j.crci.2014.10.008
Received : 12 August 2014 ;  accepted : 21 October 2014
A unique trapping by crystal forces of a hydronium cation displaying a transition state structure

Lulu Huang a, Chérif F. Matta b, c, Sonjae Wallace d, Lou Massa d, , Ivan Bernal e
a Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375-5341, USA 
b Department of Chemistry, Mount Saint Vincent University, Halifax, Nova Scotia, B3M 2J6 Canada 
c Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4J3 Canada 
d Hunter College & the Graduate Center, City University of New York, New York, NY 10065, USA 
e Hunter College, City University of New York, New York, NY 10065, USA 

Corresponding author.

An hydronium cation has been discovered which is unique among all crystallographic such ions of the Cambridge Database. Of composition H7 O3 + it has a structure that is totally different from those classically known with structures H2 O-H2 O-H3 O+ and H2 O-(H3 O+)-H2 O. Unlike the crystallographically classical ones, the cation discussed here has a bifurcated hydrogen bond. From a central H3 O+ moiety a single hydrogen bond donor extends to two adjacent water molecules. Quantum chemical calculations in absence of the crystal environment demonstrate that the bifurcated hydrogen bond structure is that of a transition state for the H7 O3 + complex. Thus remarkably, it appears that crystal forces have captured the ion in what would otherwise be a short-lived and unstable transition state formation.

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Keywords : Bifurcated hydrogen bond, Protonated water structure, Electron density, Bond critical point electron density, Topology of the electron density, Quantum theory of atoms in molecules (QTAIM)

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