Neutron Scattering of Aromatic and Aliphatic Liquids
Neutron Scattering of Aromatic and Aliphatic Liquids
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DOI：
10.1002/cphc.201600149
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发表时间：
2016-07-04
期刊：
影响因子：
2.9
通讯作者：
Youngs, Tristan G. A.
中科院分区：
文献类型：
--
作者：
Falkowska, Marta;Bowron, Daniel T.;Youngs, Tristan G. A.
有机溶剂，如环己烷、环己烯、甲基环己烷、苯和甲苯，在工业过程中被广泛用作试剂和溶剂。尽管这些液体无处不在，但控制化学性质的局部结构尚未得到广泛研究。在这里，我们报告的中子衍射测量液体环己烷，环己烯，甲基环己烷，苯和甲苯在298 K，以获得这些化合物的局部结构的详细描述。计算了分子中心的径向分布函数，环己烯的双键和甲基环己烷、甲苯的甲基的偏分布函数。此外，概率密度函数和角径向分布函数被提取，以提供所选液体内的局部结构的完整描述。结构图案进行了讨论和比较，为所有的液体，特别是指在不同的液体中存在的官能团和芳香性。
Organic solvents, such as cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene, are widely used as both reagents and solvents in industrial processes. Despite the ubiquity of these liquids, the local structures that govern the chemical properties have not been studied extensively. Herein, we report neutron diffraction measurements on liquid cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene at 298 K to obtain a detailed description of the local structure in these compounds. The radial distribution functions of the centres of the molecules, as well as the partial distribution functions for the double bond for cyclohexene and methyl group for methylcyclohexane and toluene have been calculated. Additionally, probability density functions and angular radial distribution functions were extracted to provide a full description of the local structure within the chosen liquids. Structural motifs are discussed and compared for all liquids, referring specifically to the functional group and aromaticity present in the different liquids.