Vidal Vidal Ángel, López Carlos Silva, Nieto Faza Olalla
Departamento de Química Orgánica, Universidade de Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain.
Phys Chem Chem Phys. 2018 Mar 28;20(13):8607-8615. doi: 10.1039/c7cp08498f.
The impact of climate change in the face of steady or increasing emissions has made the capture and storage of CO2 a priority issue. Supramolecular chemistry is one of the tools that can be used for this task, due to the possibility of tuning intermolecular interactions for the capture of this gas in a selective and efficient way. In this context, this work presents a novel approach for the capture of CO2 based on n-cycloparaphenylenes ([n]-CPPs) doped with nitrogen atoms. This is the first time that the potential of these structures for the capture of polluting gases has been evaluated. Among all the structures analysed, the one yielding the best results (complexation energy of -32.80 kJ mol-1) contains 4 nitrogen atoms per monomer. The topology of the electron density of the host-guest complex and the nature of its non-covalent interactions have been analyzed in this work in order to explain this high binding energy and identify potential structural modifications to improve it. The capability of this system to be used as a sensing device for CO2 using vibrational spectroscopy is also explored.
在排放稳定或增加的情况下，气候变化的影响使二氧化碳的捕获和储存成为一个优先问题。超分子化学是可用于这项任务的工具之一，因为有可能调节分子间相互作用，以选择性和高效的方式捕获这种气体。在此背景下，这项工作提出了一种基于掺杂氮原子的正环对亚苯基（[n]-CPPs）捕获二氧化碳的新方法。这是首次评估这些结构捕获污染气体的潜力。在所有分析的结构中，产生最佳结果（络合能为-32.80 kJ mol-1）的结构每个单体含有4个氮原子。为了解释这种高结合能并确定潜在的结构修饰以改进它，这项工作分析了主客体络合物的电子密度拓扑及其非共价相互作用的性质。还探索了该系统使用振动光谱作为二氧化碳传感装置的能力。
