The hydrated proton H/sup +/(H/sub 2/O)/sub n/. V. Observation of two diaquohydrogen ions, (D/sub 2/OxDxOD/sub 2/)/sup +/, in 5-sulphosalicylic acid dideuterate. A neutron diffraction study
The crystal and molecular structure of 5-sulphosalicylic acid dideuterate has been studied using three-dimensional single crystal neutron diffraction data. The triclinic unit cell, space group P1, contains two formula units, with dimensions a=7.028(5), b=7.007(5), c=11.678(8) A, ..cap alpha..=71.49(4), ..beta..=94.07(2), and ..gamma..=109.35(2) degree. A total of 2883 unique reflections were collected and full matrix least-squares refinement on F/sub 0/ /sup 2/ yielded an R=0.079. Two almost identical D/sub 5/O/sub 2//sup +/ cations were found, and both reside on centers of symmetry, suggesting that the cations are best formulated as (D/sub 2/OxDxOD/sub 2/)/sup +/ species. The bridging deuterium atoms have their largest vibrational amplitudes along the O--O direction, which is indicative of a broad--flat anharmonic single-minimum potential energy well. The slight deviations from this direction are correlated with the terminal oxygen atom vibrations. X-ray versus neutron difference density maps show pronounced polarization of the C--H and O--D bonds. (AIP)
- Research Organization:
- Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
- OSTI ID:
- 7125055
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 66:4
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
SULFONATES
CRYSTAL STRUCTURE
HYDRATION
STRUCTURAL CHEMICAL ANALYSIS
DEUTERIUM COMPOUNDS
NEUTRON DIFFRACTION
SULFONIC ACIDS
COHERENT SCATTERING
DIFFRACTION
HYDROGEN COMPOUNDS
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
SCATTERING
SOLVATION
360602* - Other Materials- Structure & Phase Studies
400301 - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)