Abstract
Vibrational spectra, crystallography and rotational spectra of the Hofmann clathrate Ni(NH 3) 2Ni(CN) 4 · 2C 6D 6 are all consistent with the displacement of the N atom during the free rotation of the NH 3 groups. Molecular dynamics calculations using a slightly modified universal force field reproduce the measured inelastic neutron scattering spectrum and crystal structure. An examination of the H and N atom trajectories from a simulation show that the NH 3 rotation is best described as a rigid rotor in which the H3 triangle turns around the NiN axis whilst the NiN axis precesses round the crystallographic z-direction.
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