Molecular Dynamics Calculation of Counter Anion Effects on Liquid-Liquid Extraction of Alkali Metal Ions with Spirobenzopyran Derivatives Bearing a Monoazacrown Ether Moiety

抄録

Simulations of alkali metal ion extraction ability using spirobenzopyran derivatives bearing a monoazacrown ether moiety were conducted by molecular dynamics calculation. Previously, our simulation studies had revealed the effects of the alkyl chain length in the spirobenzopyran derivatives on extractability towards alkali metal ions. In this research, the counter anion effects on liquid-liquid extraction were investigated by using 1,2-dichloroethane as an organic phase. The results show that the metal ions were more easily extracted into the organic phase when hydrophobic anions such as picrate and phenolate ions were used as counter anions than when hydrophilic anions such as nitrate and chloride ions were used, regardless of the metal ions and the crown ring size. This tendency is theoretically supported as the general anion effect.