The importance of quadrupolar interactions in determining the structure of solid hydrocarbon–fluorocarbon compounds
The importance of quadrupolar interactions in determining the structure of solid hydrocarbon–fluorocarbon compounds
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四极相互作用在确定固体碳氢化合物结构中的重要性
DOI：
10.1039/c39740000770
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发表时间：
1974
期刊：
影响因子：
--
通讯作者：
F. L. Swinton
中科院分区：
文献类型：
--
作者：
N. Brown;F. L. Swinton
计算了四极-四极相互作用对苯-苯、六氟苯-六氟苯和苯-六氟苯分子对的分子间势的贡献，结果表明，与X射线结构数据完全一致，两种纯固体中的择优取向是相邻分子垂直取向，而固体混合物中的分子预计采用平行取向，面对面的配置。
Calculations of the contributions of quadrupole–quadrupole interactions to the intermolecular potentials of the molecular pairs benzene–benzene, hexafluorobenzene–hexafluorobenzene, and benzene–hexafluorobenzene have shown that, in complete agreement with X-ray structural data, the preferred orientation in the two pure solids is that in which neighbouring molecules are perpendicularly oriented whereas the molecules in the solid mixture are predicted to adopt a parallel, face-to-face configuration.