Structural and vibrational study of the sulphate anion within the

Abstract

We used the semi-empirical methods AM1 and PM3 and density functional theory (DFT) B3LYP/6-311 G to analyse the structure and position of the sulphate anion intercalated between the layers of the zinc and aluminium layered double hydroxide [Al-Zn-SO 4 ]. We determined the interlayer distances, vibration frequencies, force constants and enthalpies of formation and showed that the anion is intercalated in the interlayer space through the formation of hydrogen bonds with water molecules. Results calculated are similar to those obtained experimentally.