Properties of the guest molecules in the 1,10-dibromodecane/urea inclusion compound. A molecular dynamics simulation study
Properties of the guest molecules in the 1,10-dibromodecane/urea inclusion compound. A molecular dynamics simulation study
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1,10-二溴癸烷/脲包合物中客体分子的性质。
DOI：
10.1039/jm9940401731
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发表时间：
1994
影响因子：
--
通讯作者：
K. Harris
中科院分区：
文献类型：
--
作者：
A. George;K. Harris
采用分子动力学（MD）方法模拟了1，10-二溴癸烷/尿素包合物在300 K温度下的结构，研究了尿素隧道结构中1，10-二溴癸烷客体分子的各种局部结构性质.溴的径向分布函数从MD模拟确定表明一个广泛的分布为分子间的BrA <$Br距离，但相当窄的分布为分子内的Br <$C距离。这支持了通过溴K边EXAFS光谱实验确定的信息。MD模拟提供的证据表明，一小部分的1，10-二溴癸烷分子含有gaucheend基团，并提供直接的证据之间的相互转换gaucheand反式端基构象的时间尺度上的皮秒的顺序。分子动力学模拟结果表明，1，10-二溴癸烷客体分子在脲隧道结构中存在明显的动力学无序.这些本地的1，10-dibromodecane客体分子，从MD模拟确定的结构特性和动力学特性，直接与相应的信息建立viaexperimental approaches进行比较。
A molecular dynamics (MD) simulation of the 1,10-dibromodecane/urea inclusion compound has been carried out at a temperature of 300 K to investigate various local structural properties of the 1,10-dibromodecane guest molecules within the urea tunnel structure. The bromine radial distribution function determined from the MD simulation indicates a broad distribution for the intermolecular BrA ⋯ Br distance, but considerably narrower distributions for intramolecular Br ⋯ C distances. This supports information determined experimentally viabromine K-edge EXAFS spectroscopy. The MD simulation provides evidence that a small proportion of the 1,10-dibromodecane molecules contain a gaucheend-group, and provides direct evidence for the interconversion between gaucheand trans end-group conformations on a timescale of the order of picoseconds. The MD simulation indicates that there is substantial dynamic disorder of the 1,10-dibromodecane guest molecules within the urea tunnel structure. These local structural properties and dynamic properties of the 1,10-dibromodecane guest molecules, determined from the MD simulation, are compared directly with corresponding information established viaexperimental approaches.