Beryllium coordination chemistry and its implications on the understanding of metal induced immune responses

Buchner, Magnus R.

doi:10.1039/d0cc03802d

“…[25] Thus, designing new ligands, which could effectively bind one ion over the other is a key problem to address. Though toxic, beryllium and its alloys are indispensable for the aeronautic and space industry [26,27] due to their comparable mechanical properties to steel but non-magnetic and nonsparking. However, one of the major safety issues in using beryllium and its compounds is that they can cause the development of chronic beryllium disease.…”

Section: Introductionmentioning

confidence: 99%

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

Roy

¹

,

Thirumoorthy

²

,

Padidela

³

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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“…Though toxic, beryllium and its alloys are indispensable for the aeronautic and space industry. 19,20 This is due to their comparable mechanical properties to steel but at the same time non-magnetic and non-sparking. However, one of the major safety issues in using beryllium and its compounds is that it can cause the development of chronic beryllium disease.…”

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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“…[14][15][16][17][18] Though toxic, beryllium and its alloys are indispensable for the aeronautic and space industry. 19,20 This is due to their comparable mechanical properties to steel but at the same time non-magnetic and non-sparking. However, one of the major safety issues in using beryllium and its compounds is that it can cause the development of chronic beryllium disease.…”

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

0

View full text Add to dashboard Cite

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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Beryllium coordination chemistry and its implications on the understanding of metal induced immune responses

Abstract: The coordination chemistry of beryllium with ligands containing biologically relevant functional groups is discussed. The geometry, speciation and reactivity of these compounds, aids a better understanding of metal ion induced immune reactions.

Cited by 58 publications

References 97 publications

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

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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Beryllium coordination chemistry and its implications on the understanding of metal induced immune responses

Abstract: The coordination chemistry of beryllium with ligands containing biologically relevant functional groups is discussed. The geometry, speciation and reactivity of these compounds, aids a better understanding of metal ion induced immune reactions.

Cited by 58 publications

References 97 publications

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

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

Contact Info

Product

Resources

About

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