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![MEP mapped surfaces of CX[n] (B3LYP-D3/6-311++G(d,p); color coding: red (very negative), yellow (slightly negative), green (neutral), light blue, (positive) and dark blue (very positive), (isoval = 0.001)](profile/Marwa-Chaabene-2/publication/332424236/figure/fig3/AS:750401674563585@1555921109471/MEP-mapped-surfaces-of-CXn-B3LYP-D3-6-311-Gd-p-color-coding-red-very-negative.png)
MEP mapped surfaces of CX[n] (B3LYP-D3/6-311++G(d,p); color coding: red (very negative), yellow (slightly negative), green (neutral), light blue, (positive) and dark blue (very positive), (isoval = 0.001)
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![Fig. 1 Optimized geometries of the most stable CX[n] structures](profile/Marwa-Chaabene-2/publication/332424236/figure/fig1/AS:750401674567681@1555921109399/Optimized-geometries-of-the-most-stable-CXn-structures_Q320.jpg)
![Fig. 2 Three parallel infrared spectra of CX[n]](profile/Marwa-Chaabene-2/publication/332424236/figure/fig2/AS:750401674551298@1555921109436/Three-parallel-infrared-spectra-of-CXn_Q320.jpg)
![Fig. 4 MEP mapped surfaces of CX[n] (B3LYP-D3/6-311++G(d,p); color...](profile/Marwa-Chaabene-2/publication/332424236/figure/fig3/AS:750401674563585@1555921109471/MEP-mapped-surfaces-of-CXn-B3LYP-D3-6-311-Gd-p-color-coding-red-very-negative_Q320.jpg)
![VCD spectra of CX[4], CX[6] and CX[4], CX[8]](profile/Marwa-Chaabene-2/publication/332424236/figure/fig4/AS:960035995787269@1605901826110/VCD-spectra-of-CX4-CX6-and-CX4-CX8_Q320.jpg)
The shape, size and diameter of the cavities are one of the main factors which control the interactions of the calix[n]arene molecules with cation, anion or neutral guests in sensor applications. In this work, vibrational spectroscopy analysis, molecular electrostatic potential (MEP) surface, atom in molecules (AIM) and thermochemical properties we...
Citations
... Many theoretical and experimental studies exist for calixarenes, especially for the smallest calix [4]arenes, see, e.g., Refs. [29][30][31]. Studies of larger calixarenes, calix [6]arenes and calix [8]arenes as reported in Refs. ...
... Studies of larger calixarenes, calix [6]arenes and calix [8]arenes as reported in Refs. [29,32,33] and [29,34,35], respectively, revealed that in the majority of cases, the cone conformation is the most stable. This finding can be explained by the creation of intramolecular H-bonds, as proposed by Gassoumi et al. [29] after a density-functional theory (DFT) study with several functionals for six-and eightmember unsubstituted calixarenes, while Furer et al. [32,34] arrived at the same conclusion for heavily substituted calix[n]arenes, n = 6, 8, with adamantane and tert-butyl serving as substituents. ...
... Studies of larger calixarenes, calix [6]arenes and calix [8]arenes as reported in Refs. [29,32,33] and [29,34,35], respectively, revealed that in the majority of cases, the cone conformation is the most stable. This finding can be explained by the creation of intramolecular H-bonds, as proposed by Gassoumi et al. [29] after a density-functional theory (DFT) study with several functionals for six-and eightmember unsubstituted calixarenes, while Furer et al. [32,34] arrived at the same conclusion for heavily substituted calix[n]arenes, n = 6, 8, with adamantane and tert-butyl serving as substituents. ...
Intermolecular complexes with calixarenes are intriguing because of multiple possibilities of noncovalent binding for both polar and nonpolar molecules, including docking in the calixarene cavity. In this contribution calix[6]arenes interacting with amino acids are studied with an additional aim to show that tools such as symmetry-adapted perturbation theory (SAPT), functional-group SAPT (F-SAPT), and systematic molecular fragmentation (SMF) methods may provide explanations for different numbers of noncovalent bonds and of their varying strength for various calixarene conformers and guest molecules. The partitioning of the interaction energy provides an easy way to identify hydrogen bonds, including those with unconventional hydrogen acceptors, as well as other noncovalent bonds, and to find repulsive destabilizing interactions between functional groups. Various other features can be explained by energy partitioning, such as the red shift of an IR stretching frequency for some hydroxy groups, which arises from their attraction to the phenyl ring of calixarene. Pairs of hydrogen bonds and other noncovalent bonds of similar magnitude found by F-SAPT explain an increase in the stability of both inclusion and outer complexes.
... In this context, CX [4] have been chosen in our study because of their own chemical composition and their hydrophobic cavity form [6]. This chemical material is synthesized by a specific diameter and height, which facilitates the interactions with the diversity of chemical species (cationic, anionic, neutral guests) and small molecules [7,8]. I gave a complete introduction to understand the structure of this cage molecule in my last article [9]. ...
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 NO3, NO2, CO2, N2, 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 NO3, NO2, CO2, and N2) 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.
