Jump to main content
Jump to site search

Issue 28, 2017
Previous Article Next Article

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

Author affiliations

Abstract

The charge density of the Zundel cation in the crystal of 2[H5O2]+[C6O8N2]2−·4H2O is studied by X-ray diffraction and periodic DFT calculations. The covalent nature of the central O–H–O bonds in the Zundel cation is revealed: the electron density at the two O–H critical points is about 1.0 e Å−3, corresponding to a three-centre, two-electron system. The bond orders derived from the topology of the electron density are 0.27–0.41, which are more similar to those of single O–H bonds (bond order 0.45–0.51) than those of H⋯O hydrogen bonds (bond orders = 0.05–0.10).

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 14 Mar 2017, accepted on 15 Jun 2017 and first published on 15 Jun 2017


Article type: Communication
DOI: 10.1039/C7CE00501F
Citation: CrystEngComm, 2017,19, 3898-3901
  •   Request permissions

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

    K. Molčanov, C. Jelsch, E. Wenger, J. Stare, A. Ø. Madsen and B. Kojić-Prodić, CrystEngComm, 2017, 19, 3898
    DOI: 10.1039/C7CE00501F

Search articles by author

Spotlight

Advertisements