scholarly journals Anti-biofilm Fe3O4@C18-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate Derivative Core-shell Nanocoatings

Materials ◽  
2020 ◽  
Vol 13 (20) ◽  
pp. 4640
Author(s):  
Rodica Olar ◽  
Mihaela Badea ◽  
Cătălin Maxim ◽  
Alexandru Mihai Grumezescu ◽  
Coralia Bleotu ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Single Crystal ◽  
Supramolecular Structure ◽  
Fungal Infections ◽  
Core Shell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Catheter Surface ◽  
Candida Albicans Biofilms

The derivatives 5,7-dimethyl[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate (1) and 7-methyl-5-phenyl[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate (2) were fully characterized by single-crystal X-ray diffraction. Their supramolecular structure is built through both π–π stacking and C=S–π interactions for both compounds. The embedment of the tested compounds into Fe3O4@C18 core-shell nanocoatings increased the protection degree against Candida albicans biofilms on the catheter surface, suggesting that these bioactive nanocoatings could be further developed as non-cytotoxic strategies for fighting biofilm-associated fungal infections.

Adsorption behaviour of a CdII–triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions

2019 ◽  
Vol 75 (6) ◽  
pp. 806-811
Author(s):  
Jia Wang ◽  
Tianchao You ◽  
Teng Wang ◽  
Qikui Liu ◽  
Jianping Ma ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Specific Binding ◽  
Supramolecular Interactions ◽  
Adsorption Behaviour ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Π Interactions ◽  
H Nmr

The adsorption behaviour of the CdII–MOF {[Cd(L)2(ClO4)2]·H2O (1), where L is 4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole, for butan-2-one was investigated in a single-crystal-to-single-crystal (SCSC) fashion. A new host–guest system that encapsulated butan-2-one molecules, namely poly[[bis{μ3-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate], {[Cd(C24H18N6)2](ClO4)2·1.5C4H8O} n , denoted C4H8O@Cd-MOF (2), was obtained via an SCSC transformation. MOF 2 crystallizes in the tetragonal space group P43212. The specific binding sites for butan-2-one in the host were determined by single-crystal X-ray diffraction studies. N—H...O and C—H...O hydrogen-bonding interactions and C—H...π interactions between the framework, ClO4 − anions and guest molecules co-operatively bind 1.5 butan-2-one molecules within the channels. The adsorption behaviour was further evidenced by 1H NMR, IR, TGA and powder X-ray diffraction experiments, which are consistent with the single-crystal X-ray analysis. A 1H NMR experiment demonstrates that the supramolecular interactions between the framework, ClO4 − anions and guest molecules in MOF 2 lead to a high butan-2-one uptake in the channel.

Polymorphism of Trimeric Perfluoro-ortho-phenylene Mercury, [Hg(o-C6F4)]3

2004 ◽  
Vol 59 (11-12) ◽  
pp. 1483-1487 ◽  
Author(s):  
Mason R. Haneline ◽  
François P. Gabbaï
Keyword(s):  
Single Crystal ◽  
Electrostatic Interactions ◽  
Van Der Waals ◽  
Relativistic Effects ◽  
Van Der Waals Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions

Three new modifications of trimeric perfluoro-ortho-phenylene mercury (2) have been investigated by single crystal X-ray diffraction. In each of these modifications, the molecules of 2 form extended stacks. Within each stack, the successive molecules are parallel and separated by approximately 3.3 - 3.4 Å. The packing observed in the different structures is rationalized on the basis of secondary mercury-π interactions, mercuriophilic interactions and electrostatic interactions. Altogether, little preference is given for one particular type of interaction. The packing appears to be dominated by non-directional van der Waals interactions between molecules of 2 which are largely aromatic and whose overall polarizability is magnified by relativistic effects at the mercury(II) centers.

The Syntheses and Structures of Two New Zn(II) Complexes Based on 3-Nitrobenzoato Ligand

2013 ◽  
Vol 807-809 ◽  
pp. 2671-2674
Author(s):  
Ying Bing Lu ◽  
Fang Mei Jian ◽  
Shuang Jin
Keyword(s):  
Single Crystal ◽  
Coordination Polymers ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Face To Face ◽  
Π Interactions ◽  
Carboxylate Groups ◽  
Supramolecular Chain ◽  
Supramolecular Layer

Two new Zn (II) coordination polymers with 3-nitrobenzoato ligands have been prepared, and their structures have been characterized by single-crystal X-ray diffraction techniques. The structure of [Zn (3-nbz)2(μ-4,4'-bpy)]n(1) (3-nbz = 3-nitrobenzoato, 4,4'-bpy = 4,4'-bipyridine) shows 1-D chains originating from terminal 3-nbz ligands andμ-4,4'-bpy molecules. The chains are further connected through face-to-face π stacking interactions to genenate a 2-D supramolecular layer. In Zn (3-nbz)2(2,2'-bpy) (2) (2,2'-bpy = 2,2'-bipyridine), carboxylate groups exhibit chelated bidentate to give discrete mononuclear units, which are linked by face-to-face π-π and C-H···π interactions to produce a 1-D supramolecular chain.

Self-induced organic guest packed in three-dimensional architecture based on hetero-alkali metallic sulfonatothiacalix[4]arene

RSC Advances ◽  
2016 ◽  
Vol 6 (23) ◽  
pp. 19155-19159 ◽  
Author(s):  
Uma Maheswara Rao Kunda ◽  
Manabu Yamada ◽  
Hiroshi Katagiri ◽  
Fumio Hamada
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Π Stacking

Inclusion behavior of pyridine N-oxide in the cavity of hetero-alkali metallic sulfonatothaicalix[4]arene was studied by single crystal X-ray diffraction studies. π–π stacking, S–π interactions and hydrogen bonding were mainly supported this complex.

scholarly journals Crystallographic Characterization of the Metal–Organic Framework Fe2(bdp)3 upon Reductive Cation Insertion*

2020 ◽  
Author(s):  
Naomi Biggins ◽  
Michael Ziebel ◽  
Miguel Gonzalez ◽  
Jeffrey R. Long
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Cation Framework ◽  
Metal Organic ◽  
Organic Framework

<div><p>Precisely locating extra-framework cations in anionic metal–organic framework compounds remains a long-standing, yet crucial, challenge for elucidating structure-performance relationships in functional materials. Single-crystal X-ray diffraction is one of the most powerful approaches for this task, but single crystals of frameworks often degrade when subjected to post-synthetic metalation or reduction. Here, we demonstrate the growth of sizable single crystals of the robust metal–organic framework Fe<sub>2</sub>(bdp)<sub>3</sub> (bdp<sup>2−</sup> = benzene-1,4-dipyrazolate) and employ single-crystal-to-single-crystal chemical reductions to access the solvated framework materials A<sub>2</sub>Fe<sub>2</sub>(bdp)<sub>3</sub>∙<i>y</i>THF<sub> </sub>(A = Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>). X-ray diffraction analysis of the sodium and potassium congeners reveals that the cations are located near the center of the triangular framework channels and are stabilized by weak cation–π interactions with the framework ligands. Freeze-drying with benzene enables isolation of activated single crystals of Na<sub>0.5</sub>Fe<sub>2</sub>(bdp)<sub>3 </sub>and Li<sub>2</sub>Fe<sub>2</sub>(bdp)<sub>3</sub> and the first structural characterization of activated metal–organic frameworks wherein extra-framework alkali metal cations are also structurally located. Comparison of the solvated and activated sodium-containing structures reveals that the cation positions differ in the two materials, likely due to cation migration that occurs upon solvent removal to maximize stabilizing cation­–π interactions. Hydrogen adsorption data indicate that these cation-framework interactions are sufficient to diminish the effective cationic charge, leading to little or no enhancement in gas uptake relative to Fe<sub>2</sub>(bdp)<sub>3</sub>. In contrast, Mg<sub>0.85</sub>Fe<sub>2</sub>(bdp)<sub>3</sub> exhibits enhanced H<sub>2</sub> affinity and capacity over the non-reduced parent material. This observation shows that increasing the charge density of the pore-residing cation serves to compensate for charge dampening effects resulting from cation–framework interactions and thereby promotes stronger cation–H<sub>2</sub> interactions.</p></div>

scholarly journals Crystallographic Characterization of the Metal–Organic Framework Fe2(bdp)3 upon Reductive Cation Insertion*

2020 ◽  
Author(s):  
Naomi Biggins ◽  
Michael Ziebel ◽  
Miguel Gonzalez ◽  
Jeffrey R. Long
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Cation Framework ◽  
Metal Organic ◽  
Organic Framework

<div><p>Precisely locating extra-framework cations in anionic metal–organic framework compounds remains a long-standing, yet crucial, challenge for elucidating structure-performance relationships in functional materials. Single-crystal X-ray diffraction is one of the most powerful approaches for this task, but single crystals of frameworks often degrade when subjected to post-synthetic metalation or reduction. Here, we demonstrate the growth of sizable single crystals of the robust metal–organic framework Fe<sub>2</sub>(bdp)<sub>3</sub> (bdp<sup>2−</sup> = benzene-1,4-dipyrazolate) and employ single-crystal-to-single-crystal chemical reductions to access the solvated framework materials A<sub>2</sub>Fe<sub>2</sub>(bdp)<sub>3</sub>∙<i>y</i>THF<sub> </sub>(A = Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>). X-ray diffraction analysis of the sodium and potassium congeners reveals that the cations are located near the center of the triangular framework channels and are stabilized by weak cation–π interactions with the framework ligands. Freeze-drying with benzene enables isolation of activated single crystals of Na<sub>0.5</sub>Fe<sub>2</sub>(bdp)<sub>3 </sub>and Li<sub>2</sub>Fe<sub>2</sub>(bdp)<sub>3</sub> and the first structural characterization of activated metal–organic frameworks wherein extra-framework alkali metal cations are also structurally located. Comparison of the solvated and activated sodium-containing structures reveals that the cation positions differ in the two materials, likely due to cation migration that occurs upon solvent removal to maximize stabilizing cation­–π interactions. Hydrogen adsorption data indicate that these cation-framework interactions are sufficient to diminish the effective cationic charge, leading to little or no enhancement in gas uptake relative to Fe<sub>2</sub>(bdp)<sub>3</sub>. In contrast, Mg<sub>0.85</sub>Fe<sub>2</sub>(bdp)<sub>3</sub> exhibits enhanced H<sub>2</sub> affinity and capacity over the non-reduced parent material. This observation shows that increasing the charge density of the pore-residing cation serves to compensate for charge dampening effects resulting from cation–framework interactions and thereby promotes stronger cation–H<sub>2</sub> interactions.</p></div>

scholarly journals Construction of pillar[4]arene[1]quinone–1,10-dibromodecane pseudorotaxanes in solution and in the solid state

2020 ◽  
Vol 16 ◽  
pp. 2954-2959
Author(s):  
Xinru Sheng ◽  
Errui Li ◽  
Feihe Huang
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Guest Molecule ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Π Interactions ◽  
Host Molecules ◽  
Complexation Stoichiometry

We report novel pseudorotaxanes based on the complexation between pillar[4]arene[1]quinone and 1,10-dibromodecane. The complexation is found to have a 1:1 host–guest complexation stoichiometry in chloroform but a 2:1 host–guest complexation stoichiometry in the solid state. From single crystal X-ray diffraction, the linear guest molecules thread into cyclic pillar[4]arene[1]quinone host molecules in the solid state, stabilized by CH∙∙∙π interactions and hydrogen bonds. The bromine atoms at the periphery of the guest molecule provide convenience for the further capping of the pseudorotaxanes to construct rotaxanes.

scholarly journals Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN 1)dichloridocobalt(II)

2017 ◽  
Vol 73 (5) ◽  
pp. 399-406 ◽  
Author(s):  
Olga Carolina Sanchez Montilva ◽  
Federico Movilla ◽  
Maricel Gabriela Rodriguez ◽  
Florencia Di Salvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Structures And Properties ◽  
Statistical Studies

Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π–π interactions among these hereroaromatic systems in the stabilization of their supramolecular structures and properties is not very well documented in the recent literature. The title compound, [CoCl2(C5H6N2)2], was obtained as bright-blue crystals suitable for single-crystal X-ray diffraction analysis from the reaction of 4-aminopyridine with cobalt(II) chloride in ethanol. The new complex was fully characterized by a variety of spectroscopic techniques and single-crystal X-ray diffraction. The crystal structure showed a tetrahedral complex stabilized mainly by bidimensional motifs constructed by π–π interactions with large horizontal displacements between the 4-aminopyridine units, and N—H...Cl hydrogen bonds. Other short contacts, such as C—H...Cl interactions, complete the three-dimensional arrangement. The supramolecular investigation was extended by statistical studies using the Cambridge Structural Database and a Hirshfeld surface analysis.

scholarly journals Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π–π interactions, solubility and disorder and no halogen bonding observed

2016 ◽  
Vol 72 (7) ◽  
pp. 988-994 ◽  
Author(s):  
Benoît H. Lessard ◽  
Alan J. Lough ◽  
Timothy P. Bender
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Halogen Bonding ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Silicon Phthalocyanines ◽  
Solution Processable

We report the syntheses and characterization of three solution-processable phenoxy silicon phthalocyanines (SiPcs), namely bis(3-methylphenoxy)(phthalocyanine)silicon [(3MP)2-SiPc], C46H30N8O2Si, bis(2-sec-butylphenoxy)(phthalocyanine)silicon [(2secBP)2-SiPc], C44H24I2N8O2Si, and bis(3-iodophenoxy)(phthalocyanine)silicon [(3IP)2-SiPc], C52H42N8O2Si. Crystals grown of these compounds were characterized by single-crystal X-ray diffraction and the π–π interactions between the aromatic SiPc cores were studied. It was determined that (3MP)2-SiPc has similar interactions to previously reported bis(3,4,5-trifluorophenoxy)silicon phthalocyanines [(345 F)2-SiPc] with significant π–π interactions between the SiPc groups. (3IP)2-SiPc and (2secBP)2-SiPc both experienced a parallel stacking of two of the peripheral aromatic groups. In all three cases, the solubility of these molecules was increased by the addition of phenoxy groups while maintaining π–π interactions between the aromatic SiPc groups. The solubility of (2secBP)2-SiPc was significantly higher than other bis-phenoxy-SiPcs and this was exemplified by the higher observed disorder within the crystal structure.

scholarly journals Nickel (II) and Iron (II) Complexes with Azole Derivatives: Synthesis, Crystal Structures and Antifungal Activities

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Emmanuel N. Nfor ◽  
Peter F. Asobo ◽  
Justin Nenwa ◽  
Oswald N. Nfor ◽  
Julius N. Njapba ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Antifungal Activity ◽  
Aspergillus Niger ◽  
Ir Spectroscopy ◽  
Single Crystal ◽  
Crystal Structures ◽  
Aspergillus Flavus ◽  
Elemental Analysis ◽  
X Ray Diffraction ◽  
X Ray

Two new complexes of nickel (II) with 4-amino-3, 5-bis(pyridyl)-1, 2, 4-triazole (abpt) and iron (II) with 2-(3-phenyl-1H-pyrazole-5-yl) pyridine (phpzpy) have been synthesized and characterized by elemental analysis and IR spectroscopy. The crystal structures of the complexes have been determined by single crystal X-ray diffraction techniques. In the nickel and iron complexes, the ligands are coordinated through nitrogen atoms in bidentate manner. The ligands and their respective complexes have been tested for their antifungal activity against Aspergillus niger, Aspergillus flavus, and Candida albicans. From the study, the complexes showed enhanced activities against the tested organisms compared to the ligands.

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