Preparation of cubane-1,4-dicarboxylate–Zn–Al layered double hydroxide nanohybrid: comparison of structural and optical properties between experimental and calculated results

Abstract

In the present research, we report cubane-1,4-dicarboxylate anions (cuban-dc) assembled into a Zn 2 Al layered double hydroxide (LDH) inorganic host using the coprecipitation method, in which solutions of Zn(II) and Al(III) nitrate salts react with an alkaline solution of cubane-1,4-dicarboxylic acid. Powder X-ray diffraction, FTIR spectroscopy, elemental analyses, and thermal gravimetric analysis (TGA) were used to characterize the successful incorporation of the cubane-1,4-dicarboxylate anions into the interlayer space of LDH. Periodic density functional theory was employed to understand the structural and electronic properties of the cubane-dc-Zn 2 Al-LDH system. The quantum mechanics study was supported by periodic density functional theory (DFT) calculation which predicts appropriate values for structural and optical properties of cubane-dc-Zn 2 Al-LDH. Optical and structural theoretical results are in good agreement with the experimental results, which show that when cubane-1,4-dicarboxylate anions intercalate in Zn-Al-LDH, they cause a red shift and subsequently decrease the band gap energy in comparison with LDHs that contain small anions. Fig. 7 The calculated (solid line) and experimental (dashed line) X-ray diffraction patterns of cubane-dc-Zn-Al-LDH.This journal is

Innovative Linear Low Density Polyethylene Nanocomposite Films Reinforced with Organophilic Layered Double Hydroxides: Fabrication, Morphology and Enhanced Multifunctional Properties

“…The LLDPE/OLDHs film with optimal optical properties was OLDHs-6, showing a 5.84% decrease in haze and 1.39% increase in visible light transmittance compared with the pristine LLDPE film. The improved optical properties can be attributed to heterogeneous nucleation induced by the OLDHs nanosheets in the LLDPE matrix, which has previously been observed in other related studies 43 .

Figure 8 Haze and visible light transmittance of OLDHs-0, OLDHs-1, OLDHs-2, OLDHs-4 and OLDHs-6.

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Ionic Liquid as Dispersing Agent of LDH-Carbon Nanotubes into a Biodegradable Vinyl Alcohol Polymer

“…The decomposition temperature of the CNTs is around 550 °C, which indicates that the acid-treated CNTs are thermally stable up to this temperature. LDH-NO3 displays three mass-loss steps [28]: The first one, centered at about 108 °C, is due to the loss of physically adsorbed water and water molecules Figure 2 shows the TGA curves of the LDH in nitrate form, the CNTs and the hybrid LDH-CNTs. The decomposition temperature of the CNTs is around 550 • C, which indicates that the acid-treated CNTs are thermally stable up to this temperature.…”

“…The decomposition temperature of the CNTs is around 550 • C, which indicates that the acid-treated CNTs are thermally stable up to this temperature. LDH-NO 3 displays three mass-loss steps [28]: The first one, centered at about 108 • C, is due to the loss of physically adsorbed water and water molecules around metal cations, the second one, at about 250 • C, is attributed to the loss of the nitrate anions, and the third one, above 400 • C, due to the de-hydroxylation process. For LDH-CNTs hybrids, three stages of mass loss were also observed in the TG curves.…”

Molecular design confirmation for proposition of improved photophysical properties in a dye-intercalated layered double hydroxides

“…46 Since the molecular dynamic investigation can be used for calculation of the host-guest electrostatic interaction, hydrogen bonding, stability, and diffusion study of the intercalated molecules in the LDH layers, it is preferred to the rst principle study by quantum mechanics (QM) calculation. Also the QM study of the ideal supercell with over 100 atoms, as we have reported in the previous work, 72 is very expensive for the LDHs with large azo molecules. In fact the molecular dynamic simulation aer molecular modeling not only can predict the calculated X-ray diffraction (XRD) pattern for the synthesized LDHs materials, but can also offer layer by layer aggregation with the p-p or dipole-dipole interaction in the gallery of the LDH layer.…”