scholarly journals A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media

2017 ◽  
Vol 53 (78) ◽  
pp. 10816-10819 ◽  
Author(s):  
Robert G. Surbella ◽  
Lucas C. Ducati ◽  
Kristi L. Pellegrini ◽  
Bruce K. McNamara ◽  
Jochen Autschbach ◽  
...  
Keyword(s):  
Aqueous Media ◽  
Supramolecular Assembly ◽  
Electrostatic Potentials ◽  
Coordination Geometry ◽  
Covalent Interaction ◽  
High Chloride

A novel hydrated Pu(iii) chloride, (C5H5NBr)2[PuCl3(H2O)5]·Cl·2H2O, is prepared from aqueous media and the non-covalent interaction pairings are rationalized using electrostatic potentials.

Artificial light-harvesting systems based on macrocycles-assisted supramolecular assembly in aqueous media

2021 ◽  
Author(s):  
Kaiya Wang ◽  
Krishnasamy Velmurugan ◽  
Bin Li ◽  
Xiao-Yu Hu
Keyword(s):  
Light Harvesting ◽  
Aqueous Media ◽  
Supramolecular Assembly ◽  
Routine Activities ◽  
Chemical Energy ◽  
Artificial Light ◽  
Natural Systems ◽  
Harvesting Systems

Light-harvesting, which converts sunlight into chemical energy by natural systems such as plants, bacteria, is one of the most universal routine activities in nature. So far, various artificial light-harvesting systems...

Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand

2015 ◽  
Vol 44 (12) ◽  
pp. 5488-5502 ◽  
Author(s):  
Hamid Reza Khavasi ◽  
Bahareh Mir Mohammad Sadegh
Keyword(s):  
Coordination Compounds ◽  
Crystal Packing ◽  
Supramolecular Assembly ◽  
Single Atom ◽  
Coordination Geometry ◽  
Geometry Effect ◽  
Π Interactions ◽  
Π Stacking ◽  
Nitrogen Heteroatom ◽  
Aromatic Systems

A study on how the polarization of aromatic systems, through the introduction of a nitrogen heteroatom, affects the π–π interactions and crystal packing of mercury coordination compounds.

scholarly journals Exploring the Assembly of Resorc[4]arenes for the Construction of Supramolecular Nano-Aggregates

2021 ◽  
Vol 22 (21) ◽  
pp. 11785
Author(s):  
Fabio Buonsenso ◽  
Francesca Ghirga ◽  
Isabella Romeo ◽  
Gabriella Siani ◽  
Serena Pilato ◽  
...  
Keyword(s):  
Water Solubility ◽  
Water Solution ◽  
Aqueous Media ◽  
Supramolecular Assembly ◽  
Biologically Active ◽  
Acid Dissociation ◽  
Hydroxyl Groups ◽  
Ph Values ◽  
Cyclic Oligomers ◽  
Upper Rim

Many biologically active compounds feature low solubility in aqueous media and, thus, poor bioavailability. The formation of the host-guest complex by using calixarene-based macrocycles (i.e., resorcinol-derived cyclic oligomers) with a good solubility profile can improve solubilization of hydrophobic drugs. Herein, we explore the ability of resorc[4]arenes to self-assemble in polar solutions, to form supramolecular aggregates, and to promote water-solubility of an isoflavone endowed with anti-cancer activity, namely Glabrescione B (GlaB). Accordingly, we synthesized several architectures featuring a different pattern of substitution on the upper rim including functional groups able to undergo acid dissociation (i.e., carboxyl and hydroxyl groups). The aggregation phenomenon of the amphiphilic resorc[4]arenes has been investigated in a THF/water solution by UV–visible spectroscopy, at different pH values. Based on their ionization properties, we demonstrated that the supramolecular assembly of resorc[4]arene-based systems can be modulated at given pH values, and thus promoting the solubility of GlaB.

scholarly journals Correction: Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand

2015 ◽  
Vol 44 (21) ◽  
pp. 10097-10097
Author(s):  
Hamid Reza Khavasi ◽  
Bahareh Mir Mohammad Sadegh
Keyword(s):  
Supramolecular Assembly ◽  
Single Atom ◽  
Coordination Geometry ◽  
Dalton Trans ◽  
Geometry Effect ◽  
Π Stacking

Correction for ‘Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand’ by Hamid Reza Khavasi et al., Dalton Trans., 2015, 44, 5488–5502.

scholarly journals Analysis of two [2]catenanes based on electron densities from invariom refinement and results from DFT calculations

2018 ◽  
Vol 73 (10) ◽  
pp. 677-687 ◽  
Author(s):  
Peter Luger ◽  
Birger Dittrich ◽  
Stefan Mebs ◽  
Alexandra M.Z. Slawin ◽  
David A. Leigh
Keyword(s):  
Density Functional ◽  
Structural Characteristics ◽  
Covalent Bond ◽  
Building Blocks ◽  
Electrostatic Potentials ◽  
Electron Densities ◽  
Potential Surfaces ◽  
Covalent Interaction ◽  
Π Interactions ◽  
Hirshfeld Surfaces

AbstractCatenanes are of considerable interest as potential building blocks for molecular machines. The simplest [2]catenanes, Hopf links, consist of two macrocycles that are mechanically interlocked. This unusual architecture cannot be opened without breaking at least one covalent bond. Based on these structural characteristics, unusual properties on Hirshfeld or electrostatic potential surfaces could be expected. For a comparison of their structural and electronic properties, the electron densities (EDs) of two [2]catenanes, coded H22 and H4L7 in the original papers, were examined after application of the invariom formalism, relying on X-ray diffraction data collected earlier. The obtained electron density distributions were subjected to an analysis using the QTAIM formalism to yield bond and atomic properties. Moreover, molecular Hirshfeld surfaces and electrostatic potentials (ESP) were calculated. There are different types of intra- and intermolecular interactions in these two [2]catenanes. In addition to classical N–H···N and C–H···O hydrogen bonds, various types of π···π interactions in H22 and in H4L7 exist. Most of them are verified by local ED concentrations visible on the corresponding Hirshfeld surfaces, except for the parallel π···π interactions in H22, which are either too weak or too diffuse to generate an ED signal on the Hirshfeld surface between the contributing aromatic rings. The electrostatic potentials (ESPs) were calculated and displayed on molecular surfaces. The interaction in the cavity of one macrocycle with the penetrated fragment of the second one was examined and it was found that corresponding to the above-mentioned contacts attractive and repulsive interactions exist. Additionally the ED was examined using results of density functional calculations, including non-covalent interaction index (NCI) and electron localizability indicator (ELI-D) surface analysis, complementing experimental findings.

Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis

2019 ◽  
Vol 75 (7) ◽  
pp. 891-903 ◽  
Author(s):  
Alfonso Castiñeiras ◽  
Isabel García-Santos ◽  
Manuel Saa
Keyword(s):  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Chloroacetic Acid ◽  
Structural Diversity ◽  
Coordination Geometry ◽  
Metal Centre ◽  
Design And Synthesis ◽  
Cadmium Bromide

The reaction of 2-cyanopyridine with N-phenylthiosemicarbazide afforded 2-[amino(pyridin-2-yl)methylidene]-N-phenylhydrazine-1-carbothioamide (Ham4ph) and crystals of 4-phenyl-5-(pyridin-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (pyph3NS, 1, C13H10N4S). Crystals of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS, 2, C16H14N4O2S), derived from 1, were obtained by the reaction of Ham4ph with chloroacetic acid, followed by the acid-catalyzed esterification of the carboxylic acid with methyl alcohol. Crystals of bis(methanol-κO)bis(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl-κ2 N 1,N 5]sulfanyl}acetato)zinc(II)/cadmium(II) hexabromidocadmate(II), [Zn0.76Cd0.24(C16H14N4O2S)2(CH3OH)2][Cd2Br6] or [Zn0.76Cd0.24(phpy2NS)2(MeOH)2][Cd2Br6], 3, and dichlorido(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl-κ2 N 1,N 5]sulfanyl}acetato)mercury(II), [HgCl2(C16H14N4O2S)] or [Hg(phpy2NS)Cl2], 4, were synthesized using ligand 2 and CdBr2 or HgCl2, respectively. The molecular and supramolecular structures of the compounds were studied by X-ray diffractometry. The asymmetric unit of 3 is formed from CdBr3 and M(phpy2NS)(MeOH) units, where the metal centre M has a 76% occupancy of ZnII and 24% of CdII. The M 2+ centre of the cation, located on a crystallographic inversion centre, is hexacoordinated and appears as a slightly distorted octahedral [MN4O2]2+ cation. The Cd centre of the anion is coordinated by two terminal bromide ligands and two bridging bromide ligands that generate [Cd2Br6]2− cadmium–bromide clusters. These clusters display crystallographic inversion symmetry forming two edge-shared tetrahedra and serve as agents that direct the structure in the formation of supramolecular assemblies. In mononuclear complex 4, the coordination geometry around the Hg2+ ion is distorted tetrahedral and comprises two chloride ligands and two N-atom donors from the phpy2NS ligand, viz. one pyridine N atom and the other from triazole. In the crystal packing, all four compounds exhibit weak intermolecular interactions, which facilitate the formation of three-dimensional architectures. Along with the noncovalent interactions, the structural diversity in the complexes can be attributed to the metal centre and to the coordination geometry, as well as to its ionic or neutral character.

Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies

CrystEngComm ◽  
2013 ◽  
Vol 15 (7) ◽  
pp. 1404 ◽  
Author(s):  
M. Mirzaei ◽  
H. Eshtiagh-Hosseini ◽  
M. Mohammadi Abadeh ◽  
M. Chahkandi ◽  
A. Frontera ◽  
...  
Keyword(s):  
Supramolecular Assembly ◽  
Theoretical Studies ◽  
Coordination Geometry ◽  
Experimental And Theoretical Studies

The helical supramolecular assembly of oligopyridylamide foldamers in aqueous media can be guided by adenosine diphosphates

2021 ◽  
Author(s):  
Debabrata Maity ◽  
Andrew D. Hamilton
Keyword(s):  
Aqueous Media ◽  
Supramolecular Assembly ◽  
Side Chain ◽  
Metal Free ◽  
Physiological Conditions ◽  
Left Handed ◽  
Adenosine Phosphates

A metal-free and achiral tri-pyridylamide foldamer, DM 11, containing a critical naphthalimide side chain self-assembles in a left-handed helical manner in the presence of chiral adenosine phosphates, under physiological conditions.

RAFT-synthesized diblock and triblock copolymers: thermally-induced supramolecular assembly in aqueous media

Soft Matter ◽  
2008 ◽  
Vol 4 (9) ◽  
pp. 1760 ◽  
Author(s):  
Charles L. McCormick ◽  
Brent S. Sumerlin ◽  
Brad S. Lokitz ◽  
Jonathan E. Stempka
Keyword(s):  
Triblock Copolymers ◽  
Aqueous Media ◽  
Supramolecular Assembly ◽  
Thermally Induced
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