Binding selectivity of dibenzo-18-crown-6 for alkali metal cations in aqueous solution: A density functional theory study using a continuum solvation model

Chemistry Central Journal ◽

10.1186/1752-153x-6-84 ◽

2012 ◽

Vol 6 (1) ◽

Author(s):

Chang Min Choi ◽

Jiyoung Heo ◽

Nam Joon Kim

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Alkali Metal Cations ◽

Solvation Model ◽

Binding Selectivity ◽

Functional Theory

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Density Functional Theory Study on Carbon Dioxide Absorption into Aqueous Solutions of 2-Amino-2-methyl-1-propanol Using a Continuum Solvation Model

The Journal of Physical Chemistry A ◽

10.1021/jp109851k ◽

2011 ◽

Vol 115 (14) ◽

pp. 3079-3086 ◽

Author(s):

Hidetaka Yamada ◽

Yoichi Matsuzaki ◽

Takayuki Higashii ◽

Shingo Kazama

Keyword(s):

Carbon Dioxide ◽

Density Functional Theory ◽

Aqueous Solutions ◽

Density Functional ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Carbon Dioxide Absorption ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation Model

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Complexation of alkali–metal cations by conformationally rigid, stereoisomeric calix[4]arene crown ethers: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.04.021 ◽

2011 ◽

Vol 967 (2-3) ◽

pp. 235-242 ◽

Author(s):

Yong Xia ◽

Xueye Wang ◽

Yu Zhang ◽

Benhua Luo

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Crown Ethers ◽

Density Functional ◽

Metal Cations ◽

Density Functional Theory Study ◽

Alkali Metal Cations ◽

Functional Theory

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A density functional theory study on the intramolecular proton transfer in 6-thioguanine and alkali metal cations substituted derivatives (M-TG, M=Li+, Na+, K+)

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.09.028 ◽

2012 ◽

Vol 1002 ◽

pp. 37-42 ◽

Author(s):

Jiao-Qiang Zhang ◽

Chang-Ming Shi ◽

Wen Wan ◽

Tie-Zheng Ji ◽

Na Yi

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Proton Transfer ◽

Density Functional ◽

Metal Cations ◽

Intramolecular Proton Transfer ◽

Density Functional Theory Study ◽

Alkali Metal Cations ◽

Functional Theory

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Density functional theory study of the bis-3-benzo-crown ethers and their complexes with alkali metal cations Na+ , K+ , Rb+ and Cs+

Journal of Physical Organic Chemistry ◽

10.1002/poc.1895 ◽

2011 ◽

Vol 25 (3) ◽

pp. 222-229 ◽

Author(s):

Yu Zhang ◽

Xueye Wang ◽

Benhua Luo ◽

Yong Xia

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Crown Ethers ◽

Density Functional ◽

Metal Cations ◽

Density Functional Theory Study ◽

Alkali Metal Cations ◽

Functional Theory

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Density functional theory study of calix[4]arene-N-azacrown-5, calix[4]arene-N-phenyl-azacrown-5, and their complexes with alkali-metal cations: Na+, K+, and Rb+

Journal of Computational Chemistry ◽

10.1002/jcc.21430 ◽

2009 ◽

pp. NA-NA ◽

Author(s):

Xiaoyan Zheng ◽

Xueye Wang ◽

Shanfeng Yi ◽

Nuanqing Wang ◽

Yueming Peng

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Metal Cations ◽

Density Functional Theory Study ◽

Alkali Metal Cations ◽

Functional Theory

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Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model

The Journal of Physical Chemistry B ◽

10.1021/jp055473c ◽

2006 ◽

Vol 110 (15) ◽

pp. 7660-7665 ◽

Author(s):

Yun Hee Jang ◽

William A. Goddard

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Switch ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation Model

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Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/jp710093w ◽

2008 ◽

Vol 112 (11) ◽

pp. 2428-2436 ◽

Author(s):

Michael Bühl ◽

Nicolas Sieffert ◽

Volodymyr Golubnychiy ◽

Georges Wipff

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chloro Complexes

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A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03888d ◽

2019 ◽

Vol 21 (45) ◽

pp. 24876-24883 ◽

Author(s):

Cheng Cai ◽

Weiqiang Tang ◽

Chongzhi Qiao ◽

Peng Jiang ◽

Changjie Lu ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Free Energy ◽

Solvent Effect ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Sn2 Reactions ◽

Energy Profiles ◽

Free Energy Profiles

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

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The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

Dalton Transactions ◽

10.1039/c2dt31166f ◽

2012 ◽

Vol 41 (37) ◽

pp. 11361 ◽

Author(s):

Zhong-Ling Lang ◽

Wei Guan ◽

Li-Kai Yan ◽

Shi-Zheng Wen ◽

Zhong-Min Su ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Self Assembly ◽

Density Functional ◽

The Self ◽

Density Functional Theory Study ◽

Functional Theory ◽

Assembly Mechanism

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Density functional theory study of small alkali-metal cluster radicals

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959104343 ◽

1995 ◽

Vol 91 (24) ◽

pp. 4343 ◽

Author(s):

Fahmi Himo ◽

Leif A. Eriksson

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Metal Cluster ◽

Density Functional Theory Study ◽

Functional Theory

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