Abstract
Born–Oppenheimer molecular dynamics simulations with PBE-D3/GTH-DZVP potentials were utilized to explore molecular mechanism of alkali metal cation binding to the calix[4]arene. The calculated standard Gibbs free energy decreased to the higher extent upon binding in case of Cs+ and Rb+ compared to Li+, Na+ and K+. The experimentally observed selectivity was attributed to the stronger coordination shells of Cs+ and Rb+ in the calixarene-bound state compared with the water-coordinated complexes as revealed by electron density analysis.
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