J. Lundgren, Jack M. Williams
1973
Citations
0
Influential Citations
54
Citations
Journal
Journal of Chemical Physics
Abstract
The pyramidal nonplanar conformation of the oxonium ion has been confirmed in the first single crystal neutron diffraction study of a salt containing discrete H3O+ cations in an isolated state, p‐toluenesulfonic acid monohydrate (H3O+CH3C6H4SO3−). All H atoms have been located to high precision and the cation has molecular dimensions O–H=1.011(8) (the numbers within parentheses here and throughout the paper are the estimated standard deviations in the least significant digits), 1.013(8), and 1.008(8) A with H–O–H angles of 110.7(5), 109.2(5), and 111.2(5)°. The oxygen atom is 0.322(4) A out of the plane of the three hydrogen atoms. Although unrestricted by crystal symmetry, the ion has essentially C3ν symmetry. O–H separations are characteristic of those found in similarly strongly H‐bonded systems where the O...O separations are fairly short at 2.53 A.The structure was determined using 1732 independent three‐dimensional intensities measured using a neutron wavelength of 1.142 A. The crystals are monoclin...