Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): Extraction and DFT study

► Stability of the Cs+ · calix[4]arene-bis(t-octylbenzo-18-crown-6) complex was determined. ► Quantum mechanical DFT calculations were carried out. ► Structure of the resulting complex was predicted.