Liu Chaoran, Huang Xiaodong, Meng Zilin, Qian Heng, Liu Xinya, Lu Runhua, Zhou Wenfeng, Gao Haixiang, Xu Donghui
Department of Applied Chemistry, College of Science, China Agricultural University Beijing 100193 China
Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Key Laboratory of Vegetables Quality and Safety Control, Ministry of Agriculture and Rural Affairs of China Beijing 100081 China
RSC Adv. 2020 Aug 4;10(48):28664-28673. doi: 10.1039/d0ra04068a. eCollection 2020 Aug 3.
Several hyperbranched polysilicon (HBPS) materials with different end group modifications were designed and synthesized and the structures were characterized. The modified HBPS polymers were applied to the adsorption of benzoylurea insecticides (BUs). The binding mode and binding energy between the HBPS and BUs were quantified and the results of an adsorption kinetics study and an adsorption thermodynamics experiment were verified by calculation and mutual verification. The adsorption mechanism of BUs onto HBPS was also discussed. The theoretical results show that the most effective way to combine the adsorbent and BUs is hydrogen bonding when the end group is an amino group. Moreover, the most effective combination when the end group is β-cyclodextrin is the interaction of the BUs with the interior of the cavity to form a host-guest coating. The theoretical results of other end group-modified HBPS materials were also obtained and verified by adsorption experiments. In this work, an experimental method for obtaining the binding mode by theoretical calculations and then verifying it according to adsorption experiments was established.
设计并合成了几种具有不同端基修饰的超支化聚硅氧烷（HBPS）材料，并对其结构进行了表征。将改性后的HBPS聚合物应用于苯甲酰脲类杀虫剂（BUs）的吸附。对HBPS与BUs之间的结合模式和结合能进行了量化，并通过计算和相互验证对吸附动力学研究和吸附热力学实验结果进行了验证。还讨论了BUs在HBPS上的吸附机理。理论结果表明，当端基为氨基时，吸附剂与BUs结合的最有效方式是氢键。此外，当端基为β-环糊精时，最有效的结合方式是BUs与空腔内部相互作用形成主客体包衣。还获得了其他端基改性HBPS材料的理论结果，并通过吸附实验进行了验证。在这项工作中，建立了一种通过理论计算获得结合模式并根据吸附实验进行验证的实验方法。
