Hydrated proton H/sup +/(H/sub 2/O)/sub n/. VII. )/sup a/ A neutron diffraction study of the isolated diaquooxonium ion H/sub 3/O/sup +/x2H/sub 2/Oin 2,5-dichlorobenzenesulphonic acid trihydrate
A neutron diffraction study of 2,5-dichlorobenzenesulphonic acid trihydrate has been undertaken in order to investigate the precise hydrogen atom arrangement within the ''H/sub 7/O/sup +//sub 3/'' unit. The cationic species can be unambiguously formulated as H/sub 3/O/sup +/x2H/sub 2/O,the diaquooxonium ion, although the hydrogen bond distances are short and comparable to those found in diaquohydrogen ions, (H/sub 2/OxHxOH/sub 2/)/sup +/. Considerable asymmetry is observed in these hydrogen bonds. The oxonium ion geometry is highly distorted from trigonal symmetry, with dO-H of 1.08(2), 0.98(1), and 0.94(2) A,and the ion is quite flat. The derived H/sub 3/O/sup +/ ion geometry, and the high thermal motion of the oxygen atom, may indicate some sort of disorder involving oxonium ion inversion. The structure was determined using 1906 independent three dimensional data measured with a neutron wavelength of 1.142(1) A. The crystals are monoclinic, space group P2/sub 1/c/ with unit cell dimension (x-ray) a=7.350(2) A,b=23.516(3) A, c=6.862(1) A, and ..beta..=100.68(4) /sup 0/. The structure was refined by full matrix least-squares techniques on F/sup 2//sub o/, with anisotropic thermal parameters for all atoms, to R=0.089.
- Research Organization:
- Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
- OSTI ID:
- 5121570
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 68:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HYDRATES
CRYSTAL STRUCTURE
OXONIUM IONS
CHEMICAL BONDS
SULFONATES
CHLORINATED AROMATIC HYDROCARBONS
NEUTRON DIFFRACTION
AROMATICS
CHARGED PARTICLES
COHERENT SCATTERING
DIFFRACTION
HALOGENATED AROMATIC HYDROCARBONS
IONS
MOLECULAR IONS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
SCATTERING
360603* - Materials- Properties