Comparative study of calix[4]arene derivatives: implications for ligand design

The first comparative theoretical study of three parent calix4]arene analogues (calix4]arene, thiacalix4]arene, and homooxacalix4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G^∗∗//B3LYP/6-311G^∗∗) methods. The theoretical observations herein including optimized geometry, polarity, and atomic charge data provide that homooxacalix4]arene would offer more efficient platform for metal ion recognition compared to thiacalix4]arene or calix4]arene.