Abstract:

Anion\|binding chemistry has emerged in recent years as one of the most intensely explored areas of supramolecular chemistry.  The binding of different halide anions to four strapped calix[4]pyrroles was  studied by means of molecular mechanics and molecular dynamics simulations methods.  The results indicate that the anion binding ability of calix[4]pyrrole-type systems could be effectively tuned by modifying the length and nature of the bridging straps. In this process,  it was the most stable conformation upon anion binding due to the formation of four NH\|halide hydrogen bond,  simultaneity,  the difference of cavity by modifying straps adapted themselves to different halide anion.

Key words: trapped Calix[4]pyrrole;  Molecular mechanics;  Molecular dynamics;  Recognition of halide anions