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Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-11 00:00:00 , DOI: 10.1021/acsomega.8b02673
Ángel Vidal-Vidal 1 , Enrique M. Cabaleiro-Lago 2 , Carlos Silva López 1 , Olalla Nieto Faza 3
Affiliation  

The viability of using [n]-cycloparaphenylenes (CPPs) of different sizes to encapsulate diquat (DQ) pesticide molecules has been tested analyzing the origin of the host–guest interactions stabilizing the complex. This analysis provides rational design capabilities to construct ad hoc capturing systems tailored to the desired pollutant. All CPPs considered (n = 7–12) are capable of forming remarkably stable complexes with DQ, though [9]-CPP is the best candidate, where a fine balance is established between the energy penalty due to the deformation + repulsion of the pesticide molecule inside the cavity (larger in smaller CPPs) and the maximization of the favorable dispersion, electrostatic and induction contributions (which also decrease in larger rings). These encouraging results prompted us to evaluate the potential of using Resonance Raman spectroscopy on nanohoop complexes as a tool for DQ sensing. The shifts observed in the vibrational frequencies of DQ upon complexation allow us to determine whether complexation has been achieved. Additionally, a large enhancement of the signals permits a selective identification of the vibrational modes.

中文翻译:

高效环境传感器的合理设计:环形纳米结构可以捕获季铵盐除草剂

测试了使用不同大小的[ n ]-环对亚苯基(CPP)封装敌草快(DQ)农药分子的可行性,分析了稳定该配合物的宿主与客体相互作用的起源。该分析提供合理的设计能力,以构建针对所需污染物的量身定制的捕获系统。考虑的所有CPP(n= 7–12)能够与DQ形成非常稳定的络合物,尽管[9] -CPP是最佳候选物,但由于腔内农药分子的变形+排斥力而在能量损失之间建立了很好的平衡(在较小的CPP中较大),并且有利的色散,静电和感应贡献最大(在较大的环中也减小)。这些令人鼓舞的结果促使我们评估在纳米箍复合物上使用共振拉曼光谱作为DQ传感工具的潜力。络合时在DQ的振动频率中观察到的位移使我们能够确定是否已实现络合。另外,信号的大增强允许选择性地识别振动模式。
更新日期:2018-12-11
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