Computational evaluation of methyl (N,N-Dimethylamino)phenyl ether and crown ether for metal selective sensor development

The present computational study describes some representative contributions in metal selective sensor development. During the course of study, charge densities have been calculated for a series of methyl (N,N-dimethylamino)phenyl ether and crown ether metal complexes. For the methyl (N,N-dimethylamino)phenyl ether metal complexes the charges on ether oxygen and amine nitrogen have been calculated for both the free methyl (N,N-dimethylamino)phenyl ether and its metal complex. Similar calculations have been carried out for crown ether metal complexes and dimethylamino crown ether metal complexes. The metal ions have been chosen because they cover a wide range of charge densities as well as having strategic significance. Therefore, their extraction, separation, purification and analytical determination are of continuing importance. However, for the crown ether metal complexes the charge on the metal ion and for the dimethylamino crown ether metal complexes, as well as the charge on metal ion and on the dimethylamino nitrogen in the complex are calculated. The change in charge on the dimethylamino nitrogen after complexation of the ether oxygen(s) is presented and discussed with respect to the combination of a crown receptor and an alkylamine reporter being an effective system for the design of a chemosensor. (author)