Insights into the Self-Assembly Mechanism of the Modular Polyoxometalate “Keggin-Net” Family of Framework Materials and Their Electronic Properties

2012 ◽  
Vol 12 (2) ◽  
pp. 902-908 ◽  
Author(s):  
Johannes Thiel ◽  
Pedro I. Molina ◽  
Mark D. Symes ◽  
Leroy Cronin
Keyword(s):  
Electronic Properties ◽  
Self Assembly ◽  
The Self ◽  
Framework Materials ◽  
Assembly Mechanism

scholarly journals Lanthanide Homobimetallic Triple-Stranded Helicates: Insight into the Self-Assembly Mechanism

2004 ◽  
Vol 2004 (1) ◽  
pp. 51-62 ◽  
Author(s):  
Mourad Elhabiri ◽  
Josef Hamacek ◽  
Jean-Claude G. Bünzli ◽  
Anne-Marie Albrecht-Gary
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Assembly Mechanism ◽  
Insight Into

scholarly journals Stacks of Azobenzene Stars: Self-Assembly Scenario and Stabilising Forces Quantified in Computer Modelling

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4387 ◽  
Author(s):  
Vladyslav Savchenko ◽  
Markus Koch ◽  
Aleksander S. Pavlov ◽  
Marina Saphiannikova ◽  
Olga Guskova
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Computer Modelling ◽  
Light Stimulus ◽  
Dipole Moments ◽  
Intermolecular Forces ◽  
Binding Energies ◽  
The Self ◽  
Assembly Mechanism ◽  
Lateral Displacements

In this paper, the columnar supramolecular aggregates of photosensitive star-shaped azobenzenes with benzene-1,3,5-tricarboxamide core and azobenzene arms are analyzed theoretically by applying a combination of computer simulation techniques. Without a light stimulus, the azobenzene arms adopt the trans-state and build one-dimensional columns of stacked molecules during the first stage of the noncovalent association. These columnar aggregates represent the structural elements of more complex experimentally observed morphologies—fibers, spheres, gels, and others. Here, we determine the most favorable mutual orientations of the trans-stars in the stack in terms of (i) the π – π distance between the cores lengthwise the aggregate, (ii) the lateral displacements due to slippage and (iii) the rotation promoting the helical twist and chirality of the aggregate. To this end, we calculate the binding energy diagrams using density functional theory. The model predictions are further compared with available experimental data. The intermolecular forces responsible for the stability of the stacks in crystals are quantified using Hirshfeld surface analysis. Finally, to characterize the self-assembly mechanism of the stars in solution, we calculate the hydrogen bond lengths, the normalized dipole moments and the binding energies as functions of the columnar length. For this, molecular dynamics trajectories are analyzed. Finally, we conclude about the cooperative nature of the self-assembly of star-shaped azobenzenes with benzene-1,3,5-tricarboxamide core in aqueous solution.

Nanoparticles as template for porphyrin nanostructure growth

2019 ◽  
Vol 23 (04n05) ◽  
pp. 526-533 ◽  
Author(s):  
Mariana Hamer ◽  
Rolando M. Caraballo ◽  
Peter J. Eaton ◽  
Craig Medforth
Keyword(s):  
Self Assembly ◽  
Soret Band ◽  
Surface Interactions ◽  
Water Soluble ◽  
The Self ◽  
Stacking Interactions ◽  
Aromatic System ◽  
One Pot ◽  
Assembly Mechanism ◽  
Scattering Measurements

Porphyrins and metalloporphyrins are one of the most widely studied platforms for the construction of supramolecular structures. These compounds have an extended aromatic system that allows [Formula: see text]–[Formula: see text] stacking interactions which, together with hydrogen bonds, electrostatic forces and the formation of inter-metallic complexes arising from peripheral groups, offer a versatile platform to control the self-assembly mechanism. In this work, we present the study of nanostructures formed by self-assembly of the water-soluble porphyrins meso-tetra([Formula: see text]-methyl-4-pyridyl)porphyrin (TMPyP) and meso-tetra(4-sulfonatophenyl)porphyrin (TPPS) in the presence of hard nanotemplates. Different nanoparticles (silica, gold, and polystyrene), concentrations and synthetic procedures were explored. The obtained materials were characterized by SEM and AFM microscopies, UV-vis absorption spectroscopy and dynamic light scattering measurements. A clear modification of the SiO2 NP surface roughness using one-pot synthesis was observed. The results were variable depending on the porphyrin–surface interactions and concentrations used. At lower porphyrin concentrations, a shift of the Soret band was observed, while at higher concentrations, free NS were formed. This reflects a competition between surface and solution directed self-assembly.

The self-assembly mechanism of tetra-peptides from the motif of β-amyloid peptides: a combined coarse-grained and all-atom molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100072-100078 ◽  
Author(s):  
Lijun Liang ◽  
Li-Wei Wang ◽  
Jia-Wei Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Aβ Peptides ◽  
Amyloid Peptides ◽  
Assembly Mechanism ◽  
Β Amyloid

Understanding the self-assembly mechanisms of tetra-peptides from Aβ-peptides into different nanostructures.

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

Two-step kinetic model of the self-assembly mechanism for diphenylalanine micro/nanotube formation

2017 ◽  
Vol 19 (47) ◽  
pp. 31647-31654 ◽  
Author(s):  
M. S. Ishikawa ◽  
C. Busch ◽  
M. Motzkus ◽  
H. Martinho ◽  
T. Buckup
Keyword(s):  
Kinetic Model ◽  
Electric Dipole ◽  
Self Assembly ◽  
The Self ◽  
Assembly Mechanism

Formation via nucleation of FF-MNTs is based on a 2-step kinetic model and is driven by electric dipole re-orientation.

Mastering nanostructured materials through H-bonding recognitions at interfaces

2010 ◽  
Vol 82 (4) ◽  
pp. 917-929 ◽  
Author(s):  
Stefan Mohnani ◽  
Anna Llanes-Pallas ◽  
Davide Bonifazi
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Properties ◽  
Nanostructured Materials ◽  
Self Assembly ◽  
The Self ◽  
Memory Storage ◽  
Technological Application ◽  
Storage Devices ◽  
Hydrogen Bonding Interactions ◽  
Fundamental Research

The controlled engineering of functional architectures composed of π-systems with unusual opto-electronic properties is currently being investigated intensively from both fundamental research and technological application viewpoints. In particular, the exploitation of the supramolecular approach for the facile construction of multidimensional architectures, featuring cavities capable of hosting functional molecules, could be used in several applications, such as nanomedicine, molecular-based memory storage devices, and sensors. This paper highlights our recent strategies to use hydrogen-bonding interactions to prepare nanostructured functional architectures via the self-assembly of organic molecular modules studied at different interfaces.

The self-assembly mechanism of CaWO4@CaWO4:Dy3+ core/shell microspheres via a simple surfactant-free hydrothermal route

2015 ◽  
Vol 161 ◽  
pp. 100-103 ◽  
Author(s):  
Yang Song ◽  
Shuhua Liang ◽  
Feng Li ◽  
Xianhui Wang ◽  
Caiyin You ◽  
...  
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Core Shell ◽  
Hydrothermal Route ◽  
Assembly Mechanism

scholarly journals The Atomic Structure of Rice dwarf Virus Reveals the Self-Assembly Mechanism of Component Proteins

Structure ◽  
2003 ◽  
Vol 11 (10) ◽  
pp. 1227-1238 ◽  
Author(s):  
Atsushi Nakagawa ◽  
Naoyuki Miyazaki ◽  
Junichiro Taka ◽  
Hisashi Naitow ◽  
Akira Ogawa ◽  
...  
Keyword(s):  
Atomic Structure ◽  
Self Assembly ◽  
The Self ◽  
Dwarf Virus ◽  
Rice Dwarf Virus ◽  
Assembly Mechanism
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