Molecular dynamics simulations of 18-crown-6 aqueous solutions

Bushuev, Yu. G.; Усачева, Т. Р.; Шарнин, В. А.

doi:10.1016/j.molliq.2016.10.062

Cited by 7 publications

(2 citation statements)

References 28 publications

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“…The RDF analysis of crown ether (18C6) with water molecules (O C –O W ) shows the location of the first salvation shell in the range 0.277–0.29 nm. Furthermore, the water coordination numbers vary in the range 2–3 …”

Section: Resultsmentioning

confidence: 99%

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

et al. 2018

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Atomistic molecular dynamics (MD) simulations are performed in order to derive thermodynamic properties important to understand the extraction of gadolinium (Gd) and uranium dioxide (UO) with dibenzo crown ether (DBCE) in nitrobenzene (NB) and octanol (OCT) solvents. The effect of polystyrene graft length, on DBCE, on the binding behavior of Gd and UO is investigated for the first time. Our simulation results demonstrate that the binding of Gd and UO onto the oxygens of crown ethers is favorable for polystyrene grafted crown ether in the organic solvents OCT and NB. The metal ion binding free energy (ΔG) in different solvent environments is calculated using the thermodynamic integration (TI) method. ΔG becomes more favorable in both solvents, NB and OCT, with an increase in the polystyrene monomer length. The metal ion transferability from an aqueous phase to an organic phase is estimated by calculating transfer free-energy calculations (ΔG). ΔG is significantly favorable for both Gd and UO for the transfer from the aqueous phase to the organic phase (i.e., NB and OCT) via ion-complexation to DBCE with an increase in polystyrene length. The partition coefficient (log P) values for Gd and UO show a 5-fold increase in separation capacity with polystyrene grafted DBCE. We corroborate the observed behavior by further analyzing the structural and dynamical properties of the ions in different phases.

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Section: Resultsmentioning

confidence: 99%

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

et al. 2018

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“…In some cases, it could undergo a chair-to-boat conformational transition. [18][19][20] Among all the macrocyclic molecules, the dibenzo-18-crown-6 types (D18C6), which are two benzene rings linked by polyethoxy chains, are of the most flexibility 9,21 and could adopt numerous diamondlattice conformations. 22 Therefore, generally speaking, the more flexible the molecule is, the more conformations it has.…”

Section: Introductionmentioning

confidence: 99%

The Effects of the Solvents on the Macrocyclic Structures: From Rigid Pillararene to Flexible Crown Ether

Wang¹,

Yin²,

Gao³

et al. 2021

J. Braz. Chem. Soc.

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The differences in the macrocyclic structures lead to different flexibilities, and yet the effect of solvents on the conformations is not clear so far. In this work, the conformations of four representational macrocyclic molecules (pillar[5]arene, p-tert-butyl calix[6]arene, benzylic amide macrocycle and dibenzo-18-crown-6) in three solvents with distinct polarity have been studied by all-atom molecular dynamics simulations. The structural features of the macrocycles in the solvents indicate that the conformations are related to the polarity of the solvents and the formation of hydrogen bonds. For the pillar[5]arene, the benzylic amide macrocycle and the dibenzo-18-crown-6, that cannot form intramolecular hydrogen bonds, the polarity of solvents is the major contributing factor in the conformations. The formation of intramolecular hydrogen bonds, in contrast, determinates the conformations of the calix[6]arene. Furthermore, the slight fluctuations of the structures will result in tremendous change of the intramolecular hydrogen bonds of the macrocycles and the intermolecular hydrogen bonds between the macrocycles and the solvents. The current theoretical studies that serve as a basis for the macrocyclic chemistry are valuable for the efficient structural design of the macrocyclic molecules.

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A novel pH-sensitive drug carrier system based on 18-crown ether-6/sodium alginate for curcumin/nido-carborane encapsulation: Studies of release properties, cell imaging and bioactivity evaluation

Chai,

Zhang,

Wang

et al. 2024

Dyes and Pigments

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Molecular dynamics simulations of 18-crown-6 aqueous solutions

Cited by 7 publications

References 28 publications

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

The Effects of the Solvents on the Macrocyclic Structures: From Rigid Pillararene to Flexible Crown Ether

A novel pH-sensitive drug carrier system based on 18-crown ether-6/sodium alginate for curcumin/nido-carborane encapsulation: Studies of release properties, cell imaging and bioactivity evaluation

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Molecular dynamics simulations of 18-crown-6 aqueous solutions

Cited by 7 publications

References 28 publications

Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

The Effects of the Solvents on the Macrocyclic Structures: From Rigid Pillararene to Flexible Crown Ether

A novel pH-sensitive drug carrier system based on 18-crown ether-6/sodium alginate for curcumin/nido-carborane encapsulation: Studies of release properties, cell imaging and bioactivity evaluation

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Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study