Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, University of Monastir, Avenue of Environment, 5000, Monastir, Tunisia.
Institute of Light and Matter, UMR 5306 University of Lyon 1-CNRS, University of Lyon, 69622, Villeurbanne cedex, France.
J Mol Model. 2020 May 22;26(6):149. doi: 10.1007/s00894-020-04416-2.
Calix[n]arenes (abbreviated as CX[n]) are the macro-molecules based on phenol groups with a hydrophobic cavity to encapsulate a gas or small molecules. They are used as molecular vehicles. For instance, these molecules are used in the activation of the solubility of monomers in the specific media and in pharmaceutical drug delivery. The limit of the development of gaseous pollutants will be a vital subject in the future. The polluting gases NO, NO, CO, N, etc., need cage molecules, such as CX[4], to be encapsulated. In this report, the red shift of the H-bonding interactions of the CX[4]-gas (by adding the gas inside or outside the cavity) is clearly explained by the vibrational analysis. The electronic spectra of the complexes of CX[4] with NO, NO, CO, and N) exhibit a blue-shift pick in comparison with the ones observed for the CX[4] molecule. The electrophilic and nucleophilic sites of the stable host-guest have been investigated. Additionally, the non-covalent interactions have been calculated based on the reduced density gradient RDG and QTAIM theory.
冠醚（缩写为 CX[n]）是一类基于苯酚基团的大环分子，具有疏水性空腔，可以包裹气体或小分子。它们被用作分子载体。例如，这些分子可用于在特定介质中激活单体的溶解度，并用于药物输送。未来，限制气态污染物的发展将是一个重要的课题。需要笼状分子，如 CX[4]，来包裹诸如 NO、NO、CO、N 等污染气体。在本报告中，通过振动分析清楚地解释了 CX[4]-气体（在空腔内外添加气体）的氢键相互作用的红移。与观察到的 CX[4]分子相比，CX[4]与 NO、NO、CO 和 N 的配合物的电子光谱显示出蓝移峰。对稳定主客体的亲电和亲核部位进行了研究。此外，还基于简化密度梯度 RDG 和 QTAIM 理论计算了非共价相互作用。
