Molecular Dynamics Simulation for Liquid-liquid Distribution of Spirobenzopyran Derivatives Bearing a Monoazacrown Ether Moiety

Abstract

The distribution of spirobenzopyran derivatives incorporating a crown ether moiety in water/1,2- dichloroethane two-phase system was simulated using a molecular dynamics method. Regardless of the size of crown ether moiety of the compounds, the steric energy was changed with the length of their alkyl chains. The steric energy in aqueous phase was increased with lengthening the alkyl chain, while the steric energy in the organic phase remained almost unchanged. As a result, these difference in the steric energy between the two phase were increased with the alkyl chain length and the compounds are, therefore, energetically stable in the organic phase. The snapshot obtained by the calculation showed that the compounds at the interface push their alkyl chain into the organic phase to stabilize them.