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

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

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

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

scholarly journals Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

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

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.

scholarly journals Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

Density functional theory study of the aluminium(iii) hydrolysis in aqueous solution

2009 ◽  
Vol 11 (14) ◽  
pp. 2396 ◽  
Author(s):  
Wenjing Yang ◽  
Zhaosheng Qian ◽  
Qiang Miao ◽  
Yingjie Wang ◽  
Shuping Bi
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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