Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2767-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2767-1 | ||
| 245 | 0 | 0 | |a Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study |h [Elektronische Daten] |c [Mittal Desai, Mrinal Si, Rabindranath Lo, Bishwajit Ganguly] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Binding affinity |2 nationallicence | |
| 690 | 7 | |a Cyclopentadienyl anion |2 nationallicence | |
| 690 | 7 | |a DFT and post-Hartee-Fock ab initio methods |2 nationallicence | |
| 690 | 7 | |a K+ and Na+ ions |2 nationallicence | |
| 690 | 7 | |a Multi-decker chain |2 nationallicence | |
| 690 | 7 | |a Solvent medium |2 nationallicence | |
| 700 | 1 | |a Desai |D Mittal |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | |
| 700 | 1 | |a Si |D Mrinal |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | |
| 700 | 1 | |a Lo |D Rabindranath |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | |
| 700 | 1 | |a Ganguly |D Bishwajit |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-9 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2767-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2767-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Desai |D Mittal |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Si |D Mrinal |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lo |D Rabindranath |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ganguly |D Bishwajit |u Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, 364 002, Bhavnagar, Gujarat, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-9 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||