Author:
Nicolaï Béatrice,Kearley Gordon J.,Cousson Alain,Paulus Werner,Fillaux François,Gentner Fabien,Schröder Ludger,Watkin David
Abstract
We have determined the crystal structure of manganese(II) diacetate tetrahydrate at 300 and 14 K by single-crystal neutron diffraction. Proton density distributions for each of the three crystallographically distinct methyl groups have been calculated by Fourier difference. At room temperature the observed densities are those of quasi-free rotors. At low temperature rather well localized protons are observed. Inelastic neutron scattering measurements performed with single crystals allow us to assign each of the three tunnelling lines to a particular crystal site. Classical molecular dynamics simulations give density distributions in qualitative agreement with the observations. With quantum mechanics proton distributions can be represented with rotational wavefunctions convoluted with static distributions of librational coordinates. The effective rotational potentials are temperature dependent.
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology,General Medicine
Cited by
8 articles.
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