caa a22 4500 605512965 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2767-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2767-1 Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study [Elektronische Daten] [Mittal Desai, Mrinal Si, Rabindranath Lo, Bishwajit Ganguly] A systematic computational study has been carried out using post-Hartree-Fock and density functional theory methods on half sandwich (M-Cp), sandwich (Cp-M-Cp), inversed sandwich (M-Cp-M), and multi-decker chain complexes of alkali metal ions (Na+, and K+). The binding affinity of cyclopentadienyl anion (Cp) with K+ and Na+ ions has been studied in half sandwich, sandwich, inversed sandwich, and multi-decker chain complexes. These complexes have been examined in the aqueous phase. The calculated results show that Cp anion can preferentially bind with Na+ ion over K+ ion in aqueous phase. The results obtained from DFT calculations have been compared with the crystal structures of Cp-Na and Cp-K complexes. The Bader's atoms in molecule (AIM) analysis were performed to characterize the non-covalent cation-π interactions in the Cp-M complexes. The calculated electron density at cage critical point indicates the strength of the Cp-M complexes. Energy decomposition analysis (EDA) has also been performed to investigate the origins of these interactions. The electrostatic interaction contributes significantly to the total interaction energy in Cp-M complexes. The relative stability difference of cyclopentadienyl anion (Cp) with K+ and Na+ ions in aqueous phase can be exploited for the separations from mixture such as sea bittern. The lower stability of K-Cp complex can induce to precipitate the K+ ions more easily than the corresponding Na+ ions. Graphical Abstract Potassium ion from sodium ion with cyclopentadienyl anion as receptor. Springer-Verlag Berlin Heidelberg, 2015 Binding affinity nationallicence Cyclopentadienyl anion nationallicence DFT and post-Hartee-Fock ab initio methods nationallicence K+ and Na+ ions nationallicence Multi-decker chain nationallicence Solvent medium nationallicence Desai Mittal Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut Si Mrinal Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut Lo Rabindranath Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut Ganguly Bishwajit Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2767-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2767-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Desai Mittal Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut NATIONALLICENCE 700 1- Si Mrinal Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut NATIONALLICENCE 700 1- Lo Rabindranath Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut NATIONALLICENCE 700 1- Ganguly Bishwajit Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894