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Abstract
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In the present research, Zn2Al layered-double hydroxide (LDH) intercalated with Acid Red 27 was prepared
by coprecipitation method, while solutions of Zn(II) and Al(III) nitrate salts reacted with an alkaline solution of
Acid Red 27. Successful intercalation of the Acid Red 27 molecules into the interlayer space of LDH was
confirmed by powder X-ray diffraction, FTIR spectroscopy, and thermal gravimetric analysis (TGA). The
photoluminescence (PL) analysis and diffuse reflectance spectroscopy (DRS) were investigated and
correlated with fluorescent property and photocatalytic capability of the Red 27–Zn2Al-LDHs system.
The interlayer structure, nonbonding forces, and H-type (face-to-face arrangement) aggregates of the
Acid Red 27 molecules in the interlayer space of the Zn2Al-LDH layers were studied by molecular
dynamic simulation. Geometry optimization, radial distribution function (RDF), mean square
displacement (MSD), and angle distribution of the Acid Red 27 molecules were calculated using the
trajectory files on the basis of molecular dynamic (MD) simulations. Good agreement between the
calculated and measured X-ray diffraction patterns was obtained. The MD results indicated that the Acid
Red 27 molecules were more immobilized when aggregated with coplanar conformation and
intercalated into the LDH layers. The aggregation-induced emission improvement of the Red 27–Zn2Al-
LDHs system was studied for predicating the effective photofunctional properties of Red 27–Zn2Al-LDHs.
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