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| Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics. B Nicolaï , G J Kearley , A Cousson , W Paulus , F Fillaux , F Gentner , L Schröder , D Watkin Acta Cryst. B 2001; 57 36-44 ICID: 767896 | ||
| Article type: Original article | ||
| IC™ Value: 11.73 | ||
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| 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. | ||
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ICID 767896 PMID 11173365 - click here to show this article in PubMed database | ||
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