Effect of H-bonding interactions of water molecules in the self assembly of supramolecular architecture-joint experimental and computational studies

2017 ◽  
Vol 1142 ◽  
pp. 148-155 ◽  
Author(s):  
Amanpreet Kaur Jassal ◽  
Rajwinder Kaur ◽  
Nasarul Islam ◽  
Anu ◽  
Rahul Kumar Mudsainiyan
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Water Molecules ◽  
Computational Studies ◽  
Supramolecular Architecture

The Dynamics, energetics and selectivity of water chain-containing aquapores created by the self-assembly of aquafoldamer molecules

2015 ◽  
Vol 13 (43) ◽  
pp. 10613-10619 ◽  
Author(s):  
Wenliang Ma ◽  
Chunquan Wang ◽  
Juntong Li ◽  
Kun Zhang ◽  
Yu-Jing Lu ◽  
...  
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Water Molecules ◽  
Water Chain ◽  
Self Assembled

Self-assembled hollow tubular aquapores were found to be stable, very dynamic yet highly selective toward recognition of water molecules.

scholarly journals Pt(II)-Coordinated Tricomponent Supramolecular Assemblies of Tetrapyridyl Porphyrin and Dicarboxylate Ligands: Are They 2D Bow Ties or 3D Prisms?

2021 ◽  
Author(s):  
Paola Benavides ◽  
Monica A. Gordillo ◽  
Ashok Yadav ◽  
M. Andrey Joaqui-Joaqui ◽  
Sourav Saha
Keyword(s):  
Self Assembly ◽  
Nmr Spectra ◽  
Structural Complexity ◽  
2D Nmr ◽  
Coordination Complexes ◽  
The Self ◽  
Computational Studies ◽  
X Ray ◽  
Supramolecular Coordination ◽  
Bow Tie

Thermodynamically favored heteroleptic coordination of one aza- and another oxo-coordinating ligand with Pt(II) ions yield tricomponent supramolecular coordination complexes (SCCs) that have much greater structural complexity and functional diversity than the traditional bicomponent SCCs containing only one of the ligands. Herein, we demonstrate that heteroleptic coordination of tetrapyridyl porphyrins (M¢TPP, M¢ = Zn or H2) and various dicarboxylate ligands (XDC) having different lengths and rigidity with cis- (Et3P)2PtII corners actually yields bow tie (⋈)-shaped tricomponent [{cis-(Et3P)2Pt}4(M¢TPP)(XDC)2] 4+ complexes featuring a M¢TPP core and two parallel XDC linkers held together by four heteroligated PtII(N,O) corners. Although previous reports have claimed that the self-assembly of these three components produced tetragonal prisms having two cofacial M¢TPP planes connected by four XDC linkers via eight PtII(N,O) corners, our extensive 1 H, 31P, and 2D NMR, ESI-MS, X-ray crystallographic, and computational studies unequivocally demonstrated that in reality, no such prism was formed because instead of connecting two cofacial M¢TPP ligands, the XDC linkers actually bridged two adjacent pyridyl termini of an M¢TPP ligand via shared PtII(N,O) corners, forming bow tie complexes. In addition to direct crystallographic evidence, the NMR spectra of these complexes revealed that the M¢TPP ligands contained two distinct pyrrole protons (4 each)—those located inside the triangles were shielded by and coupled to adjacent XDC linkers, whereas the exposed ones were not—an unmistakable sign of their bow tie structures. Thus, this work not only unveiled novel bow tie-shaped coordination complexes, but also accurately defined the actual structures and compositions of M¢TPP-based tricomponent SCCs.

Poly[di-μ-aqua-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′-tetrakis(4-iodobenzoato-κ2O,O′)dicadmium]

2011 ◽  
Vol 68 (1) ◽  
pp. m21-m23 ◽  
Author(s):  
Dong Liu ◽  
Ni-Ya Li
Keyword(s):  
Self Assembly ◽  
Title Compound ◽  
The Self ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Two Dimensional ◽  
Coordination Environment ◽  
Iodobenzoic Acid

Colourless crystals of the title compound, [Cd2(C7H4IO2)4(C12H10N2)(H2O)2]n, were obtained by the self-assembly of Cd(NO3)2·4H2O, 1,2-bis(pyridin-4-yl)ethene (bpe) and 4-iodobenzoic acid (4-IBA). Each CdIIatom is seven-coordinated in a pentagonal–bipyramidal coordination environment by four carboxylate O atoms from two different 4-IBA ligands, two O atoms from two water molecules and one N atom from a bpe ligand. The CdIIcentres are bridged by the aqua molecules and bpe ligands, which lie across centres of inversion, to give a two-dimensional net. Topologically, taking the CdIIatoms as nodes and the μ-aqua and μ-bpe ligands as linkers, the two-dimensional structure can be simplified as a (6,3) network.

Self-assembly of water molecules using graphene nanoresonators

RSC Advances ◽  
2016 ◽  
Vol 6 (112) ◽  
pp. 110466-110470 ◽  
Author(s):  
Cuixia Wang ◽  
Chao Zhang ◽  
Jin-Wu Jiang ◽  
Ning Wei ◽  
Harold S. Park ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Higher Order ◽  
The Self ◽  
Water Molecules ◽  
Classical Molecular Dynamics ◽  
Resonant Modes

Inspired by macroscale self-assembly using the higher order resonant modes of Chladni plates, we use classical molecular dynamics to investigate the self-assembly of water molecules using graphene nanoresonators.

Crystal structure of the supramolecular linear polymer formed by the self-assembly of mono-6-deoxy-6-adamantylamide-β-cyclodextrin

2004 ◽  
Vol 60 (2) ◽  
pp. 204-210 ◽  
Author(s):  
Victor Hugo Soto Tellini ◽  
Aida Jover ◽  
Luciano Galantini ◽  
Francisco Meijide ◽  
José Vázquez Tato
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Self Assembly ◽  
The Self ◽  
Linear Polymer ◽  
Water Molecules ◽  
Orthorhombic Space Group ◽  
Cyclodextrin Cavity ◽  
Adjacent Molecule ◽  
Secondary Side

Mono-6-deoxy-6-adamantylamide-β-cyclodextrin–dimethylformamide–15H2O, C53H85NO35·C3H7NO·15H2O, crystallizes in the orthorhombic space group P212121. The adamantyl group is inserted into the cyclodextrin cavity of the adjacent molecule, entering by the side of the secondary hydroxy rim, thus forming a supramolecular linear polymer by self-assembly. Adjacent macrocycles are linked into columns by hydrogen bonds involving the nearest glucose residues, and the structure is further stabilized by their involvement in hydrogen bonding with water molecules which reside in channels surrounding the polymer columns, thus acting as bridges between the cyclodextrin units. The centroid of the adamantyl group lies below the plane formed by the seven glycosidic O atoms of the host cyclodextrin, excluding water molecules from the secondary side of β-cyclodextrin (β-CD). Between the adamantyl group and the primary hydroxy rim of the cyclodextrin cavity lies a dimethylformamide molecule, which shields the hydrophobic adamantyl group from the primary hydroxy rim of its carrying β-CD and excludes water molecules from the primary side of the β-CD cavity.

Neutron Reflectometry of Membrane Protein Assemblies at the Solid/Liquid Interface

2005 ◽  
Vol 58 (9) ◽  
pp. 674 ◽  
Author(s):  
Stephen A. Holt ◽  
Jeremy H. Lakey ◽  
Sofian M. Daud ◽  
Neil Keegan
Keyword(s):  
Quantitative Analysis ◽  
Membrane Protein ◽  
Self Assembly ◽  
Neutron Reflectometry ◽  
The Self ◽  
Water Molecules ◽  
Gold Substrate ◽  
Protein Assemblies ◽  
Solid Liquid Interface ◽  
Solid Liquid

Neutron reflectometry has been used to study the self-assembly of a membrane protein, OmpF, onto a gold-coated silicon substrate from solution. OmpF associates into trimers and has been modified so that each trimer binds to the gold substrate through cysteine residues. Quantitative analysis of the data revealed that 12% of the surface was covered by the oriented protein with 27600 water molecules surrounding each trimer.

A dihydrogen phosphate anionic network as a host lattice for cations in 1-methylpiperazine-1,4-diium bis(dihydrogen phosphate) and 2-(pyridin-2-yl)pyridinium dihydrogen phosphate–orthophosphoric acid (1/1)

2015 ◽  
Vol 71 (5) ◽  
pp. 374-380 ◽  
Author(s):  
R. Jagan ◽  
D. Sathya ◽  
K. Sivakumar
Keyword(s):  
Hydrogen Bonds ◽  
Self Assembly ◽  
Orthophosphoric Acid ◽  
Host Lattice ◽  
The Self ◽  
Open Channels ◽  
Dihydrogen Phosphate ◽  
Supramolecular Architecture ◽  
Two Dimensional ◽  
Pyridinium Cations

In the salt 1-methylpiperazine-1,4-diium bis(dihydrogen phosphate), C5H13N22+·2H2PO4−, (I), and the solvated salt 2-(pyridin-2-yl)pyridinium dihydrogen phosphate–orthophosphoric acid (1/1), C10H9N2+·H2PO4−·H3PO4, (II), the formation of O—H...O and N—H...O hydrogen bonds between the dihydrogen phosphate (H2PO4−) anions and the cations constructs a three- and two-dimensional anionic–cationic network, respectively. In (I), the self-assembly of H2PO4−anions forms a two-dimensional pseudo-honeycomb-like supramolecular architecture along the (010) plane. 1-Methylpiperazine-1,4-diium cations are trapped between the (010) anionic layers through three N—H...O hydrogen bonds. In solvated salt (II), the self-assembly of H2PO4−anions forms a two-dimensional supramolecular architecture with open channels projecting along the [001] direction. The 2-(pyridin-2-yl)pyridinium cations are trapped between the open channels by N—H...O and C—H...O hydrogen bonds. From a study of previously reported structures, dihydrogen phosphate anions show a supramolecular flexibility depending on the nature of the cations. The dihydrogen phosphate anion may be suitable for the design of the host lattice for host–guest supramolecular systems.

scholarly journals Inulin nanostructures: The sweet-spot of carbohydrate self-assembly

2021 ◽  
Author(s):  
Zohar A. Arnon ◽  
Márkó Grabarics ◽  
Topaz Kreiser ◽  
Avi Raveh ◽  
Kevin Pagel ◽  
...  
Keyword(s):  
Nucleic Acids ◽  
Self Assembly ◽  
The Self ◽  
Dependent Manner ◽  
Supramolecular Architecture ◽  
Sweet Spot ◽  
Concentration Dependent Manner ◽  
Self Assembling ◽  
Spontaneous Organization

Supramolecular architecture formation by the self-assembly of proteins and nucleic acids is well studied. Yet, the spontaneous organization of oligosaccharides, the most common polymers in nature, is less explored. Here, using inulin as a model, we identify the "sweet spot" length for oligosaccharide assembly. Inulin forms discrete spheres in a concentration-dependent manner. Size-based fractionation displayed markedly different aggregation morphologies. Based on these findings, we believe that carbohydrates could become an important source for novel self-assembling materials.

scholarly journals Fe(III) Complexes Based on Mono- and Bis-pyrazolyl-s-triazine Ligands: Synthesis, Molecular Structure, Hirshfeld, and Antimicrobial Evaluations

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5750
Author(s):  
Saied M. Soliman ◽  
Hessa H. Al-Rasheed ◽  
Jörg H. Albering ◽  
Ayman El-Faham
Keyword(s):  
Self Assembly ◽  
Outer Sphere ◽  
Molecular Packing ◽  
The Self ◽  
Water Molecules ◽  
Pincer Ligand ◽  
Outer Sphere Complex ◽  
Antibacterial And Antifungal Activities ◽  
Antibacterial And Antifungal ◽  
Protonated Ligand

The self-assembly of iron(III) chloride with three pyrazolyl-s-triazine ligands, namely 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazine (PipBPT), 4-(4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine (MorphBPT), and 4,4’-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine (bisMorphPT) afforded [Fe(PipBPT)Cl2][FeCl4] (1), [Fe(MorphBPT)Cl2][FeCl4] (2), and [H(bisMorphPT)][FeCl4]. bisMorphPT.2H2O (3), respectively, in good yield. In complexes 1 and 2, the Fe(III) is pentacoordinated with three Fe-N interactions from the pincer ligand and two coordinated chloride anions in the inner sphere, and FeCl4¯ in the outer sphere. Complex 3 is comprised of one protonated ligand as cationic part, one FeCl4¯ anion, and one neutral bisMorphPT molecule in addition to two crystallized water molecules. Analysis of molecular packing using Hirshfeld calculations indicated that H…H and Cl…H are the most important in the molecular packing. They comprised 40.1% and 37.4%, respectively in 1 and 32.4% and 37.8%, respectively in 2. Complex 1 exhibited the most bioactivity against the tested microbes while 3 had the lowest bioactivity. The bisMorphPT and MorphBPT were inactive towards the tested microbes while PipBPT was active. As a whole, the Fe(III) complexes have enhanced antibacterial and antifungal activities as compared to the free ligands.

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