Study on the Coordination of Cd Ion with Perhydroxylated Hetero-N and Hetero-S Calixtetraarene Derivatives

Abstract To explore the best hybrid calixarene for cadmium ion capture, B3LYP method in density functional theory (DFT) was used to optimize structure and infrared vibration data of complexes formed by each fully hydroxylated heteroN heteroS calixtetraarenes with Cd ions. The stability complex verified. At same time, structural characteristics were analyzed. A comparative study on binding ability different numbers calix [4] arene derivatives ions carried out, that bound obtained. For example, capacity hetero S-calix arenes is greater than non-hybrid hetero-N More interestingly, as number S atoms increases, becomes stronger.