Synthesis, binding properties and theoretical studies of p-tert-butylhexahomotrioxacalix[3]arene tri(adamantyl)ketone with alkali, alkaline earth, transition, heavy metal and lanthanide cations

A new hexahomotrioxacalix[3]arene triketone (1b) was synthesized and isolated in a cone conformation in solution at room temperature, as established by NMR (1H and 13C). The binding properties of 1b towards alkali, alkaline earth, transition, heavy metal and lanthanide cations have been assessed by phase transfer and proton NMR titrations. Molecular mechanics and ab initio techniques were also performed.