A unique trapping by crystal forces of a hydronium cation displaying a transition state structure

作者：Huang Lulu; Matta Cherif F; Wallace Sonjae; Massa Lou^*; Bernal Ivan

来源：Comptes Rendus Chimie, 2015, 18(5): 511-515.

DOI：10.1016/j.crci.2014.10.008

• 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)

An hydronium cation has been discovered which is unique among all crystallographic such ions of the Cambridge Database. Of composition H7O3+ it has a structure that is totally different from those classically known with structures H2O-H2O-H3O+ and H2O-(H3O+)-H2O. Unlike the crystallographically classical ones, the cation discussed here has a bifurcated hydrogen bond. From a central H3O+ 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 H7O3+ 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.

• 出版日期2015-5