Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory

Xiong, Yanhang; Zhou, Xiaowei; Xu, Liang; Tian, Yongpan; Zhao, Zhuo

doi:10.1016/j.comptc.2023.114139

Cited by 4 publications

(3 citation statements)

References 41 publications

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“…1b provides a further illustration. The complexation of Pb 2+ ions with the crown ether can be understood through the interaction of the 6s2 electrons and accepting 6p orbitals with the electron lone pairs on the donating oxygen and nitrogen groups on the crown 49 , 50 . When Pb 2+ ions are binded to the crown ether-based functional layer, the high electron density of Pb 2+ increases the polarizability of the functional layer 51 , 52 .…”

Section: Conceptmentioning

confidence: 99%

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Ranno,

Tan,

Ong

et al. 2024

Nat Commun

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Lead (Pb2+) toxification is a concerning, unaddressed global public health crisis that leads to 1 million deaths annually. Yet, public policies to address this issue have fallen short. This work harnesses the unique abilities of crown ethers, which selectively bind to specific ions. This study demonstrates the synergistic integration of highly-scalable silicon photonics, with crown ether amine conjugation via Fischer esterification in an environmentally-friendly fashion. This realizes an integrated photonic platform that enables the in-operando, highly-selective and quantitative detection of various ions. The development dispels the existing notion that Fischer esterification is restricted to organic compounds, facilitating the subsequent amine conjugation for various crown ethers. The presented platform is specifically engineered for selective Pb2+ detection, demonstrating a large dynamic detection range, and applicability to field samples. The compatibility of this platform with cost-effective manufacturing indicates the potential for pervasive implementation of the integrated photonic sensor technology to safeguard against societal Pb2+ poisoning.

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Section: Conceptmentioning

confidence: 99%

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Ranno,

Tan,

Ong

et al. 2024

Nat Commun

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“…It has been found that a crown can passivate the defects, suppress metal halide octahedron agglomeration in precursor, and modulate crystallization, resulting in reduced nonradiative recombination in Pb-based perovskites. ,− The crown molecules can interact with Cu + cations as complexation reagents and phase-transfer catalysts . It can also interact with the uncoordinated Cs + ions to facilitate the solubility of the Cs precursor . Thus, the crown molecules exhibit the potential in crystallization modification of Cu-based perovskites.…”

Section: Introductionmentioning

confidence: 99%

“…41 It can also interact with the uncoordinated Cs + ions to facilitate the solubility of the Cs precursor. 42 Thus, the crown molecules exhibit the potential in crystallization modification of Cu-based perovskites.…”

Section: ■ Introductionmentioning

confidence: 99%

Crown-Assisted CsCu₂I₃ Growth and Trap Passivation for Perovskite Light-Emitting Diodes

Yang,

Tang,

et al. 2024

ACS Appl. Mater. Interfaces

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Copper (Cu)-based perovskites are promising for lead-free perovskite light-emitting diodes (PeLEDs). However, it remains a significant challenge to achieve high performance devices due to the nonradiative loss caused by the disordered crystallization and lack of passivation. Crown ethers are known to form host−guest complexes by the interaction between C−O− C groups and certain cations, and 18-crown-6 (18C6) with an appropriate complementary size can interact with Cs + and Cu + cations. Herein, we studied the interaction between CsCu 2 I 3 and two crowns with the same cyclic size, 18C6 and dibenzo-18-crown-6 (D18C6). Particularly, D18C6 can reduce the nonradiative recombination rate of CsCu 2 I 3 film by passivating the defects and optimizing the film morphology effectively. The room mean square (RMS) decreased from 5.06 to 2.95 nm, and the PLQY was promoted from 4.71% to 19.9%. Besides, D18C6 can also decrease the barrier of hole injection. The PeLEDs based on D18C6-modified CsCu 2 I 3 realized noticeable improvement with a maximum luminance and EQE of 583 cd/m 2 and 0.662%, respectively.

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Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study

Yu,

Liu,

Ban

et al. 2024

Energy

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Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory

Cited by 4 publications

References 41 publications

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown-Assisted CsCu₂I₃ Growth and Trap Passivation for Perovskite Light-Emitting Diodes

Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study

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Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory

Cited by 4 publications

References 41 publications

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown ether decorated silicon photonics for safeguarding against lead poisoning

Crown-Assisted CsCu2I3 Growth and Trap Passivation for Perovskite Light-Emitting Diodes

Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study

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Crown-Assisted CsCu₂I₃ Growth and Trap Passivation for Perovskite Light-Emitting Diodes