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Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urils

机译：瓜类与TCDD包合物络合的理论研究

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摘要

Dioxins are a group of persistent organic pollutants which cause extreme harm to animals and human beings. There is great significance in developing fast and effective methods for enriching (capturing) and detecting dioxins. In this work, molecular dynamics (MD) simulations and quantum chemistry (QM) calculations have been used to study the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the most toxic dioxin, with cucurbit[n]urils (CBn, n = 6, 7, and 8), a group of well-known host complexes applied in the study of host-guest interactions. The inclusion of TCDD with all three CBn hosts is found to be an energetically favorable process without remarkable energy barriers. In general, the host and guest form stable 1 : 1 complexes (TCDD-CBn), as indicated by calculated large complexation energies and small deformation energies of the host and guest. Moreover, the 1 : 2 host-guest complex (2TCDD-CB8) can be formed for CB8 due to its relatively larger cavity. The characteristic infrared (IR) and Raman peaks of TCDD are recognizable in the corresponding spectra of TCDD-CBn complexes. Based on the theoretical results, CBn are believed to be capable of including TCDD, and the TCDD in the inclusion complexes can be detected using both IR and Raman techniques. The results shown in this work are expected to be informative to the relevant experimental researchers.
机译：二恶英是一类持久性有机污染物，会对动物和人类造成极大伤害。开发快速有效的富集（捕获）和检测二恶英的方法具有重要意义。在这项工作中，分子动力学（MD）模拟和量子化学（QM）计算已用于研究毒性最高的二恶英2,3,7,8-四氯二苯并-p-二恶英（TCDD）与葫芦丝的包合物。 [n] urils（CBn，n = 6、7和8），一组用于研究宿主-客体相互作用的著名宿主复合物。发现所有三个CBn主体都包含TCDD是一种在能量上有利的过程，没有明显的能量障碍。通常，主体和客体形成稳定的1：1络合物（TCDD-CBn），如通过计算的主体和客体的大络合能和小变形能所表明的。此外，由于CB8的相对较大的腔，可以形成1：2的宿主-客体复合物（2TCDD-CB8）。 TCDD-CBn配合物的相应光谱中可识别TCDD的特征红外（IR）和拉曼峰。根据理论结果，认为CBn能够包含TCDD，并且可以使用IR和拉曼技术检测夹杂物中的TCDD。这项工作中显示的结果有望为相关的实验研究人员提供有益的信息。

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