The structure of phosphine-functionalised silsesquioxane-based dendrimers: a molecular dynamics study.
The structure of phosphine-functionalised silsesquioxane-based dendrimers: a molecular dynamics study.
复制标题
膦官能化倍半硅氧烷树枝状聚合物的结构：分子动力学研究。
DOI：
10.1039/b404260c
复制
发表时间：
2004
影响因子：
4
通讯作者：
R. Morris
中科院分区：
文献类型：
--
作者：
K. Haxton;D. Cole;R. Morris
分子动力学模型已被用来模拟膦官能化，倍半硅氧烷为基础的树枝状聚合物，其优异的催化性能已被证明的结构。模拟了改变树枝状大分子分支的化学组成的效果。结果表明，添加一个亚甲基单元的分支增加的树枝状聚合物的整体尺寸，但取代一个亚甲基单元的氧原子降低的树枝状聚合物的大小。树枝状大分子的大小和形状也被模拟上改变的温度和极性的溶剂。膦基团在外部上的分布也被模拟，这表明所有膦基团都可用于与所有化合物中的催化金属键合。
Molecular dynamics modelling has been used to simulate the structures of phopshine-functionalised, silsesquioxane-based dendrimers whose excellent catalytic properties have been previously demonstrated. The effect of changing the chemical composition of the dendrimer branches is simulated. The results indicate that adding a methylene unit to a branch increases the overall size of the dendrimer but replacing a methylene unit with an oxygen atom decreases the size of the dendrimer. The size and shape of the dendrimers have also been simulated on changing the temperature and polarity of the solvent. The distribution of phosphine groups on the exterior has also been modelled and this suggests that all are available for bonding to catalytic metals in all the compounds.