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 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 Di-μ-acetato-κ4O:O-bis({N′-[(E)-phenyl(pyridin-2-yl-κN)methylidene]benzohydrazidato-κ2N′,O}copper(II))

2012 ◽  
Vol 68 (8) ◽  
pp. m1086-m1087 ◽  
Author(s):  
M. C. Vineetha ◽  
M. Sithambaresan ◽  
Jinsa Mary Jacob ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Crystal Packing ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Binuclear Molecule

The binuclear molecule of the title compound, [Cu2(C19H14N3O)2(CH3COO)2], resides on a crystallographic inversion centre. It has anEconformation with respect to the azomethine double bond and aZconformation about the amide C=N bond. The CuIIatom has a slightly distorted square-pyramidal coordination geometry. The crystal packing involves intermolecular C—H...O, C—H...N and C—H...π and two types of π–π interactions, with centroid–centroid distances of 3.9958 (10) and 3.7016 (13) Å.

scholarly journals Crystal structure of catena-poly[[[bis(3-oxo-1,3-diphenylprop-1-enolato-κ2 O,O′)zinc(II)]-μ2-tris[4-(pyridin-3-yl)phenyl]amine-κ2 N:N′] tetrahydrofuran monosolvate]

2019 ◽  
Vol 75 (10) ◽  
pp. 1432-1435
Author(s):  
Yukiyasu Kashiwagi ◽  
Koji Kubono ◽  
Toshiyuki Tamai
Keyword(s):  
Coordination Polymer ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Π Interactions ◽  
Dimensional Network ◽  
Sheet Structure

The reaction of bis(3-oxo-1,3-diphenylprop-1-enolato-κ2 O,O′)zinc(II), [Zn(dbm)2], with tris[4-(pyridin-3-yl)phenyl]amine (T3PyA) in tetrahydrofuran (THF) afforded the title crystalline coordination polymer, {[Zn(C15H11O2)2(C33H24N4)]·C4H8O} n . The asymmetric unit contains two independent halves of Zn(dbm)2, one T3PyA and one THF. Each ZnII atom is located on an inversion centre and adopts an elongated octahedral coordination geometry, ligated by four O atoms of two dbm ligands in equatorial positions and by two N atoms of pyridine moieties from two different bridging T3PyA ligands in axial positions. The crystal packing shows a one-dimensional polymer chain in which the two pyridyl groups of the T3PyA ligand bridge two independent Zn atoms of Zn(dbm)2. In the crystal, the coordination polymer chains are linked via C—H...π interactions into a sheet structure parallel to (010). The sheets are cross-linked via further C—H...π interactions into a three-dimensional network. The solvate THF molecule shows disorder over two sets of atomic sites having occupancies of 0.631 (7) and 0.369 (7).

scholarly journals catena-Poly[[trans-bis(1,3-benzothiazole-κN)manganese(II)]-di-μ-chlorido]

2014 ◽  
Vol 70 (7) ◽  
pp. m275-m275 ◽  
Author(s):  
Hasna Bouchareb ◽  
Sabrina Benmebarek ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Mhamed Boudraa
Keyword(s):  
Coordination Polymer ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Octahedral Coordination ◽  
Mirror Plane ◽  
Stacking Interactions ◽  
Coordination Geometry ◽  
Π Stacking ◽  
Centroid Distance ◽  
Cl Atoms

In the title coordination polymer, [MnCl2(C7H5NS)2]n, the MnIIion is located on the intersection of a twofold rotation axis and a mirror plane and adopts an octahedral coordination geometry defined by two mutuallytransN atoms from benzothiazole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The MnIIions are connected by two bridging Cl atoms, forming chains parallel to thecaxis. The crystal packing can be descibed as alternating layers parallel to (001) featuring π–π stacking interactions with a centroid–centroid distance of 3.6029 (15) Å.

scholarly journals Crystal structures of 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2H-thiochromene and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2H-thiochromene

2019 ◽  
Vol 75 (11) ◽  
pp. 1783-1786
Author(s):  
Chien Thang Pham ◽  
Dinh Hung Mac ◽  
Thai Thanh Thu Bui
Keyword(s):  
Crystal Structures ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Condensation Reaction ◽  
Π Interactions ◽  
Π Stacking

Two thiochromene compounds containing Br and F atoms, namely 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2H-thiochromene (C17H13BrFNO3S, A) and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2H-thiochromene (C16H11BrFNO3S, B), were prepared via the condensation reaction between 2-mercaptobenzaldehyde and nitrostyrene derivatives. In both compounds, the thiochromene plane is almost perpendicular to the phenyl ring. In the structure of A, molecules are assembled via π–π stacking and C—H...O and C—F...π interactions. In the crystal packing of B, molecules are linked by C—H...F, C—H...O, C—H...π and π–π interactions.

Bis(acetato-κO)aquabis[3-(pyrazin-2-yloxy)pyridine-κN]copper(II)

2007 ◽  
Vol 63 (3) ◽  
pp. m824-m825
Author(s):  
Hong-Yan Zhao ◽  
Jing-Min Shi ◽  
Lian-Dong Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Mononuclear Complex ◽  
Stacking Interactions ◽  
Coordination Geometry ◽  
Π Stacking

The title compound, [Cu(CH3CO2)2(C9H7N3O)2(H2O)], is a mononuclear complex in which the CuII atom assumes a square-pyramidal coordination geometry. The Cu atom and the aqua O atom lie on a crystallographic twofold rotation axis. In the crystal structure, there are hydrogen bonds and π–π stacking interactions between neighboring molecules, which stabilize the crystal packing.

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.

Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization

2016 ◽  
Vol 72 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Xiaocui Chen ◽  
Shumin Han ◽  
Ruiyao Wang ◽  
Yuan Li
Keyword(s):  
Crystal Engineering ◽  
Crystal Packing ◽  
Chemical Properties ◽  
Structure Characterization ◽  
Acta Cryst ◽  
Π Interactions ◽  
Π Stacking ◽  
Key Factor ◽  
Crystallization Conditions ◽  
Physical And Chemical

Crystal engineering can be described as the understanding of intermolecular interactions in the context of crystal packing and the utilization of such understanding to design new solids with desired physical and chemical properties. Free-energy differences between supramolecular isomers are generally small and minor changes in the crystallization conditions may result in the occurrence of new isomers. The study of supramolecular isomerism will help us to understand the mechanism of crystallization, a very central concept of crystal engineering. Two supramolecular isomers of dichloridobis(1,10-phenanthroline-κ2N,N′)cobalt(II), [CoCl2(C12H8N2)2],i.e.(IA) (orthorhombic) and (IB) (monoclinic), and two supramolecular isomers of dichloridobis(1,10-phenanthroline-κ2N,N′)cobalt(II)N,N-dimethylformamide monosolvate, [CoCl2(C12H8N2)2]·C3H7NO,i.e.(IIA) (orthorhombic) and (IIB) (monoclinic), were synthesized in dimethylformamide (DMF) and structurally characterized. Of these, (IA) and (IIA) have been prepared and structurally characterized previously [Liet al.(2007).Acta Cryst.E63, m1880–m1880; Caiet al.(2008).Acta Cryst.E64, m1328–m1329]. We found that the heating rate is a key factor for the crystallization of (IA) or (IB), while the temperature difference is responsible for the crystallization of (IIA) or (IIB). Based on the crystallization conditions, isomerization behaviour, the KPI (Kitajgorodskij packing index) values and the density data, (IB) and (IIA) are assigned as the thermodynamic and stable kinetic isomers, respectively, while (IA) and (IIB) are assigned as the metastable kinetic products. The 1,10-phenanthroline (phen) ligands interact with each other through offset face-to-face (OFF) π–π stacking in (IB) and (IIB), but by edge-to-face (EF) C—H...π interactions in (IA) and (IIA). Meanwhile, the DMF molecules in (IIB) connect to neighbouring [CoCl2(phen)2] units through two C—H...Cl hydrogen bonds, whereas there are no obvious interactions between DMF molecules and [CoCl2(phen)2] units in (IIA). Since OFF π–π stacking is generally stronger than EF C—H...π interactions for transition-metal complexes with nitrogen-containing aromatic ligands, (IIA) is among the uncommon examples that are stable and densely packed but that do not following Etter's intermolecular interaction hierarchy.

scholarly journals Columnar/herringbone dual crystal packing of pyrenylsumanene and its photophysical properties

2014 ◽  
Vol 10 ◽  
pp. 841-847 ◽  
Author(s):  
Binod Babu Shrestha ◽  
Shuhei Higashibayashi ◽  
Hidehiro Sakurai
Keyword(s):  
Quantum Yield ◽  
Single Crystal ◽  
Crystalline Phase ◽  
Crystal Packing ◽  
Photophysical Properties ◽  
High Quantum Yield ◽  
Absorption And Emission ◽  
Π Interactions ◽  
High Quantum ◽  
Π Stacking

A single crystal of pyrenylsumanene was found to exhibit both columnar and herringbone crystal packing. The sumanene moieties form unidirectional columnar structures based on π–π stacking while the pyrene moieties generate herringbone structures due to CH–π interactions. The absorption and emission maxima of pyrenylsumanene were both red-shifted relative to those of sumanene and pyrene, owing to the extension of π-conjugation. Monomer emission with high quantum yield (0.82) was observed for pyrenylsumanene in solution, while excimer-type red-shifted emission was evident in the crystalline phase.

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