عنوان مقاله [English]
Cyclodextrins are categorized into three groups of alpha, beta, and gamma, according to the number of their own glucose units of 6, 7 and 8 units. These ring compounds have two surfaces of hydrophilic and hydrophobic to trap compounds with different polarities. twofold behavior of cyclodextrins has attracted the attention of the various industries, including pharmaceuticals, medicine and cosmetics. Metal cations are one of the sources of pollution of industrial and mining wastewater. In this work, the theory of the interaction of Cu1+ metal cation with alpha, beta, and gamma cyclodextrin has been studied. The structure and stability energy of these compounds are investigated using the Density functional theory and the B3LYP method with a base set of 6-31g (d, p) in the gas phase and solution. Using the NBO calculations, the active site of these compounds was determined for interaction with metal cation. The calculations showed that the distribution of charge on the glucopyranose oxygen atoms as the constructors of each constructor is approximately the same. Also, the corresponding complexes were optimized using the computational level and the Chelating ability of each of these rings oligosaccharides comparison has been made. Using the NBO calculations, the active site of these compounds was determined for interaction with metal cation. The calculations showed that the distribution of charge on the glucopyranose oxygen atoms as the constructors of each constructor is approximately the same. Also, the corresponding complexes were optimized using the computational level and the Chelating ability of each of these rings oligosaccharides comparison has been made.
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