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- W3149763430 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." @default.
- W3149763430 created "2021-04-13" @default.
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- W3149763430 date "2021-03-01" @default.
- W3149763430 modified "2023-09-24" @default.
- W3149763430 title "Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis" @default.
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- W3149763430 doi "https://doi.org/10.1016/j.mencom.2021.03.013" @default.
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