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Abstract
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In the present research, we report cubane-1,4-dicarboxylate anions (cuban-dc) assembled into a Zn2Al
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–Zn2Al-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–Zn2Al-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.
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