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Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

Charge density of the Zundel cationin the crystal of 2[H5O2]+[C6O8 N2]-∙4H2O, is studied by X-ray diffraction and periodic DFT calculations. Covalent nature of the central O-H-O bonds in the Zundel cation is revealed: electron density at the two O-H critical points is about 1.0 eÅ-3, corresponding to a three-centre, two-electron system. Bond orders derived from topology of electron density are 0.27 - 0.41, more similar to single O-H bonds (bond order 0.45 - 0.51) than H∙∙∙O hydrogen bonds (bond orders 0.05 - 0.10).

Zundel ion ; charge density ; bond order ; proton transfer

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