Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent

Liu, Zhong; Zhou, Yongquan; Guo, Min; Lv, Baoliang; Wu, Zhijian; Zhou, Wuzong

doi:10.1016/j.jhazmat.2019.03.022

Cited by 72 publications

(14 citation statements)

References 35 publications

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“…The DFT results do not include solvation/desolvation effects on complex formation, which are very difficult to account for in calculations of charged species, especially for individual metal ions. Thus, the ∆U values obtained here refer to hypothetical gas phase processes, which is analogous to other reports [43][44][45][46].…”

Section: Compound 12supporting

confidence: 75%

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Basok¹,

Schepetkin

Khlebnikov

et al. 2021

Molecules

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Synthetic and natural ionophores have been developed to catalyze ion transport and have been shown to exhibit a variety of biological effects. We synthesized 24 aza- and diaza-crown ethers containing adamantyl, adamantylalkyl, aminomethylbenzoyl, and ε-aminocaproyl substituents and analyzed their biological effects in vitro. Ten of the compounds (8, 10–17, and 21) increased intracellular calcium ([Ca2+]i) in human neutrophils, with the most potent being compound 15 (N,N’-bis[2-(1-adamantyl)acetyl]-4,10-diaza-15-crown-5), suggesting that these compounds could alter normal neutrophil [Ca2+]i flux. Indeed, a number of these compounds (i.e., 8, 10–17, and 21) inhibited [Ca2+]i flux in human neutrophils activated by N-formyl peptide (fMLF). Some of these compounds also inhibited chemotactic peptide-induced [Ca2+]i flux in HL60 cells transfected with N-formyl peptide receptor 1 or 2 (FPR1 or FPR2). In addition, several of the active compounds inhibited neutrophil reactive oxygen species production induced by phorbol 12-myristate 13-acetate (PMA) and neutrophil chemotaxis toward fMLF, as both of these processes are highly dependent on regulated [Ca2+]i flux. Quantum chemical calculations were performed on five structure-related diaza-crown ethers and their complexes with Ca2+, Na+, and K+ to obtain a set of molecular electronic properties and to correlate these properties with biological activity. According to density-functional theory (DFT) modeling, Ca2+ ions were more effectively bound by these compounds versus Na+ and K+. The DFT-optimized structures of the ligand-Ca2+ complexes and quantitative structure–activity relationship (QSAR) analysis showed that the carbonyl oxygen atoms of the N,N’-diacylated diaza-crown ethers participated in cation binding and could play an important role in Ca2+ transfer. Thus, our modeling experiments provide a molecular basis to explain at least part of the ionophore mechanism of biological action of aza-crown ethers.

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Section: Compound 12supporting

confidence: 75%

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Basok¹,

Schepetkin

Khlebnikov

et al. 2021

Molecules

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“…The pseudo-first order, pseudo-second order, and intraparticle diffusion model are employed to investigate the adsorption kinetics of Li + . The equations are shown as follows: 31 ln( q e − q t ) = ln q e − k 1 t q t = k n t 0.5 + C n where q e and q t are the Li + adsorption capacities (mg g −1 ) at equilibrium and random time t (min), the k 1 (min −1 ) and k 2 (g (mg −1 min −1 )) signify pseudo-first-order and pseudo-second-order coefficients, and k n (mol g −1 min −0.5 ) denotes the diffusion rate coefficient of process n ( n = 1, 2, 3).…”

Section: Resultsmentioning

confidence: 99%

Enhancing adsorption capacity and structural stability of Li_1.6Mn_1.6O₄ adsorbents by anion/cation co-doping

Qian

2022

RSC Adv.

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“…To illustrate the Li + adsorption behaviors, the Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin isotherm models were used to fit the adsorption behavior [38][39][40]:…”

Section: Adsorption Isothermsmentioning

confidence: 99%

Surface trace doping of Na enhancing structure stability and adsorption properties of Li1.6Mn1.6O4 for Li+ recovery

Qian

Zhao

Guo

et al. 2021

Separation and Purification Technology

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Li1.6Mn1.6O4 (LMO) is a dominant adsorbent for lithium recovery from solutions resulted from its high theoretical adsorption uptake and a low loss rate of Mn, which can potentially be further improved by trace doping. We achieve stable cycling and high adsorption capacity of Li1.6Mn1.6O4 from aqueous lithium resources by Na doped (LMO-Na). The Mn dissolution is decreased from 5.4% (bare adsorbent) to 4.4%, and the uptake is increased from 33.5 mg/g to 33.9 mg/g (CLi+: 24 mmol/L). Furthermore, DFT calculations predict that Na replace for Li at 16d sites, result in an enhancement of the Li + adsorption rate and structure stability of LMO. The loss rate of Mn in cycling process is restrained by Na doped, which may result from reducing the content of low valent Mn 3+ and improving the structural stability of material. The effect of Na substitution on adsorption capacity and structure stability is discussed.

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Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent

Abstract: The adsorbent has a superparamagnetic property, allowing an easy recycling.  The adsorbent has a high capacity and high selectivity of Cs + adsorption.  The experimental results are supported by the DFT calculations.

Cited by 72 publications

References 35 publications

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Enhancing adsorption capacity and structural stability of Li_1.6Mn_1.6O₄ adsorbents by anion/cation co-doping

Surface trace doping of Na enhancing structure stability and adsorption properties of Li1.6Mn1.6O4 for Li+ recovery

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Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent

Abstract: The adsorbent has a superparamagnetic property, allowing an easy recycling.  The adsorbent has a high capacity and high selectivity of Cs + adsorption.  The experimental results are supported by the DFT calculations.

Cited by 72 publications

References 35 publications

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Synthesis, Biological Evaluation, and Molecular Modeling of Aza-Crown Ethers

Enhancing adsorption capacity and structural stability of Li1.6Mn1.6O4 adsorbents by anion/cation co-doping

Surface trace doping of Na enhancing structure stability and adsorption properties of Li1.6Mn1.6O4 for Li+ recovery

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Enhancing adsorption capacity and structural stability of Li_1.6Mn_1.6O₄ adsorbents by anion/cation co-doping