This article is cited in 6 papers

Communications

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

A. M. Kulakova^a, M. G. Khrenova<sup>ab

a</sup> Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Federal Research Centre 'Fundamentals of Biotechnology' of the Russian Academy of Sciences, Moscow, Russian Federation

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.

Keywords: calixarene, alkali metal, Born–Oppenheimer molecular dynamics, radiocesium extraction, selectivity.

Language: English

DOI: 10.1016/j.mencom.2021.03.013

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