Atomic Motions in Molecular Crystals from Diffraction Measurements

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Abstract
The information provided by modern crystal structure analyses is not limited to the atomic arrangement. It also includes, for each atom, a set of quantities known as anisotropic Gaussian displacement parameters (ADP's), which provide information about averaged displacements of atoms from their mean positions. From analysis of these quantities, conclusions can be drawn about the rigid‐body motion of molecules, about large‐amplitude internal molecular motions, and about the identification of any disorder present in the crystals as being mainly dynamic or mainly static in nature. For some crystals, such analyses yield energy barriers to rotation of rigid molecules or molecular fragments that are in good agreement with values obtained by other physical methods.

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