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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description
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A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description

机译：木糖醇的中子衍射研究：从刚体描述推导H原子的均方内部振动

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摘要

A neutron diffraction study of xylitol (C5O5H12) is presented. The nuclear anisotropic displacement parameters have been analysed showing that the carbon-oxygen skeleton conforms to a rigid-body (TLS) description. Applying this TLS model to the xylitol H atoms allows characterization of the internal molecular displacements of the H nuclei, assuming that the observed H nuclear mean-square displacements are a sum of the internal displacements and rigid-body displacements. These internal molecular displacements are very similar for chemically equivalent H atoms and in good agreement with the values obtained by other methods. In all cases the smallest eigenvector of the residual mean-square displacement tensor is almost parallel to the X-H bond. The use of ab initio calculations to obtain the internal vibrations in xylitol is discouraging. Another 12 structures extracted from the literature which have been investigated by neutron diffraction were subjected to a similar analysis. The results for the nine compounds investigated at low temperature conform to the results from xylitol and provide estimates of the internal vibrations of H atoms in a range of chemical environments. [References: 43]
机译：提出了木糖醇（C5O5H12）的中子衍射研究。分析了核各向异性位移参数，表明碳氧骨架符合刚体（TLS）的描述。假设观察到的H核均方位移是内部位移和刚体位移的总和，则将此TLS模型应用于木糖醇H原子可以表征H核的内部分子位移。对于化学等效的H原子，这些内部分子位移非常相似，并且与通过其他方法获得的值非常吻合。在所有情况下，残留均方位移张量的最小特征向量几乎平行于X-H键。不鼓励使用从头算来获得木糖醇的内部振动。从文献中提取的另外12种通过中子衍射研究的结构也进行了类似的分析。在低温下研究的九种化合物的结果与木糖醇的结果一致，并提供了在一系列化学环境中H原子内部振动的估计值。 [参考：43]

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