Removing Cs from nuclear waste liquid by crown ether and heteropoly acid: Simulated tests

Lin, Zhu; Zhongqun, Liu; Cheng, Wenjun; Shaojin, Cheng

doi:10.1007/bf02040548

Cited by 12 publications

(14 citation statements)

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“…[ 50–54 ] Because of this versatility, more than 10 000 crown ether molecules have been synthetically characterized, [ 55–59 ] and their potential applications in phase transfer catalysis, [ 60 ] chemical separations, [ 61 ] analytical methods, [ 62 ] and in nuclear waste management have already been well documented. [ 63–65 ] Motivated by crown ethers and also by molecules with a ptC atom, new “flat crown ether molecules” have been designed here, and their chelation behavior has been explored computationally. Embedding crown ethers in graphene [ 66 ] or carbon nanostructures [ 67 ] has been emerging to control their low structural rigidity.…”

Section: Introductionmentioning

confidence: 99%

Flat crown ethers with planar tetracoordinate carbon atoms

Thirumoorthy

Thimmakondu

2020

Int J of Quantum Chemistry

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Novel flat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+, and Cs+) and alkaline-earth (Ca2+, Sr2+, and Ba2+) metals, and uranyl (UO2+ 2) ion selective complexes have also been theoretically identified. The high symmetry and higher structural rigidity of the host molecules may likely to impart higher selectivity in chelation. Theoretical binding energies have been computed and experimental studies are invited. File list (2) download file view on ChemRxiv fce.pdf (39.20 MiB) download file view on ChemRxiv si-flat-crown-ether.pdf (5.79 MiB)

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Section: Introductionmentioning

confidence: 99%

Flat crown ethers with planar tetracoordinate carbon atoms

Thirumoorthy

Thimmakondu

2020

Int J of Quantum Chemistry

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“…More than 10,000 crown ether molecules have been reported to date [1][2][3][4][5] since the original discovery of crown ethers accidentally happened in 1967 by Pedersen. [6][7] However, the concept of crown ethers remains fascinating due to the potential applications of these molecules in various fields including (but not limited to) phase transfer catalysis, [8] ionsensing, [9,10] nuclear waste management, [11][12][13] and analytical methods. [14] The ability of crown ethers to recognize and trap different metal ions depending on the size of the macrocyclic ring, type of the donor atom (N, O, and S and thus hard-soft interactions), and polarity of the medium strengthened their utility in various aspects.…”

Section: Introductionmentioning

confidence: 99%

Organomagnesium Crown Ethers and Their Binding Affinities with Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ Ions – A Theoretical Study

et al. 2021

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Novel organomagnesium crown ether molecules have been computationally characterized using density functional theory (DFT). Monomer units of MgC 6 are used as building blocks. Isomers of MgC 6 H 2 have been extensively explored using both DFT and coupled-cluster methods in the past by some of us. It had been concluded that the seven-membered ring isomer, 1magnesacyclohept-4-en-2,6-diyne, was the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for designing new organomagne-sium crown ethers. Both alkali (Li + , Na + , and K + ) and alkalineearth (Be 2 + , Mg 2 + , and Ca 2 + ) metal ions selective complexes have been theoretically identified. Theoretical binding energies (~E at 0 K) and thermally corrected Gibbs free energies (~G at 298.15 K) have been computed for these molecules with MgC 6 -6-crown-2, MgC 6 -9-crown-3, and MgC 6 -12-crown-4 hosts. Higher binding affinity values obtained for Be 2 + indicate that these new crown ether molecules could effectively be used for Be 2 + encapsulation.

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“…More than 10,000 crown ether molecules have been reported to date [1][2][3][4][5] since the original discovery of crown ethers accidentally happened in 1967 by Pedersen. 6,7 However, the concept of crown ethers remains fascinating due to the potential applications of these molecules in various fields including (but not limited to) phase transfer catalysis, 8 ion-sensing, 9 nuclear waste management, [10][11][12] and analytical methods. 13 The ability of crown ethers to recognize and trap different metal ions depending upon the size of the macrocyclic ring, type of the donor atom (N, O, and S and thus hard-soft interactions), and polarity of the medium strengthened their utility in various aspects.…”

Section: Introductionmentioning

confidence: 99%

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

Thirumoorthy¹,

Padidela²,

Vairaprakash³

et al. 2021

Preprint

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Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have<br>been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.

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Removing Cs from nuclear waste liquid by crown ether and heteropoly acid: Simulated tests

Cited by 12 publications

References 1 publication

Flat crown ethers with planar tetracoordinate carbon atoms

Flat crown ethers with planar tetracoordinate carbon atoms

Organomagnesium Crown Ethers and Their Binding Affinities with Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ Ions – A Theoretical Study

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

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Removing Cs from nuclear waste liquid by crown ether and heteropoly acid: Simulated tests

Cited by 12 publications

References 1 publication

Flat crown ethers with planar tetracoordinate carbon atoms

Flat crown ethers with planar tetracoordinate carbon atoms

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions – A Theoretical Study

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

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Organomagnesium Crown Ethers and Their Binding Affinities with Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ Ions – A Theoretical Study