TY - JOUR

T1 - 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

AU - Molcanov, Kresimir

AU - Jelsch, Christian

AU - Wenger, Emmanuel

AU - Stare, Jernej

AU - Madsen, Anders Ø.

AU - Kojic-Prodic, Biserka

PY - 2017/7/28

Y1 - 2017/7/28

N2 - 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).

AB - 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).

U2 - 10.1039/c7ce00501f

DO - 10.1039/c7ce00501f

M3 - Journal article

VL - 19

SP - 3898

EP - 3901

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

IS - 28

ER -