scholarly journals Asymmetric N-heteroacene tetracene analogues as potential n-type semiconductors

2021 ◽  
Author(s):  
Max Attwood ◽  
Dong Kuk Kim ◽  
Joseph H. L. Hadden ◽  
Anthony Maho ◽  
Wern Ng ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Vapour Deposition ◽  
Crystal Packing ◽  
Π Stacking ◽  
Deposition Techniques

Azatetracene compounds comprise a promising family of n-type semiconductors. Straightforward to synthesise, these materials are compatible with vapour deposition techniques and exhibit π-stacking and hydrogen bonding governed crystal packing.

Analysis of supramolecular interactions directing crystal packing of novel mononuclear chloranilate-based complexes: Different types of hydrogen bonding and π-stacking

Polyhedron ◽  
2020 ◽  
Vol 189 ◽  
pp. 114723
Author(s):  
Lidija Kanižaj ◽  
Vedran Vuković ◽  
Emmanuel Wenger ◽  
Marijana Jurić ◽  
Krešimir Molčanov
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Π Stacking ◽  
Different Types

scholarly journals Substituent Effects in the Crystal Packing of Derivatives of 4′-Phenyl-2,2′:6′,2″-Terpyridine

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 110 ◽  
Author(s):  
Y. Klein ◽  
Alessandro Prescimone ◽  
Mariia Karpacheva ◽  
Edwin Constable ◽  
Catherine Housecroft
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Substituent Effects ◽  
Molecular Structures ◽  
Solution Nmr ◽  
X Ray Diffraction ◽  
Aromatic Rings ◽  
Face To Face ◽  
Π Stacking ◽  
Derivatives Of

We report the preparation of a series of new 4′-substituted 2,2′:6′,2″-terpyridines: 4′-(3,5-dimethylphenyl)-2,2′:6′,2″-terpyridine (2), 4′-(3-fluoro-5-methylphenyl)-2,2′:6′,2″-terpyridine (3), 4′-(3,5-difluorophenyl)-2,2′:6′,2″-terpyridine (4), and 4′-(3,5- bis(trifluoromethyl)phenyl)-2,2′:6′,2″-terpyridine (5). The compounds have been characterized by mass spectrometry, solid-state IR spectroscopy and solution NMR and absorption spectroscopies. The single-crystal X-ray diffraction structures of 3, 5 and 6·EtOH (6 = 4′-(3,5-bis(tert-butyl)phenyl)-2,2′:6′,2″-terpyridine) have been elucidated. The molecular structures of the compounds are unexceptional. Since 3 and 5 crystallize without lattice solvent, we are able to understand the influence of introducing substituents in the 4′-phenyl ring and compare the packing in the structures with that of the previously reported 4′-phenyl-2,2′:6′,2″-terpyridine (1). On going from 1 to 3, face-to-face π-stacking of pairs of 3-fluoro-5-methylphenyl rings contributes to a change in packing from a herringbone assembly in 1 with no ring π-stacking to a layer-like packing. The latter arises through a combination of π-stacking of aromatic rings and N…H–C hydrogen bonding. On going from 3 to 5, N…H–C and F…H–C hydrogen-bonding is dominant, supplemented by π-stacking interactions between pairs of pyridine rings. A comparison of the packing of molecules of 6 with that in 1, 3 and 5 is difficult because of the incorporation of solvent in 6·EtOH.

scholarly journals Crystal structure of bromido(η6-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-1-olato-κ2O,O′)osmium

2018 ◽  
Vol 74 (3) ◽  
pp. 275-277 ◽  
Author(s):  
Hadley S. Clayton ◽  
Kgaugelo C. Tapala ◽  
Andreas Lemmerer
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Π Stacking

In the title compound, [OsBr(C10H14)(C7H5O2)], the central OsIIion is ligated by a hexahaptic η6p-cymene ring, a Br−ligand and two O atoms of a chelating tropolonate group. Thep-cymene ligand presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different orientations with occupancy values of 0.561 (15) and 0.439 (15). The crystal packing features C—H...O and C—H...Br hydrogen bonding. Aromatic π–π stacking interactions are also observed between adjacent non-benzenoid aromatic tropolone rings.

Hydrogen-bonded chains in threecis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands

2014 ◽  
Vol 70 (3) ◽  
pp. 297-301 ◽  
Author(s):  
Chi Nguyen Thi Thanh ◽  
Ngan Nguyen Bich ◽  
Luc Van Meervelt
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Amine Ligands ◽  
Hydrogen Bonded

The crystal structures ofcis-dichlorido(ethylamine-κN)(piperidine-κN)platinum(II), [PtCl2(C2H7N)(C5H11N)], (I),cis-dichlorido(3-methoxyaniline-κN)(piperidine-κN)platinum(II), [PtCl2(C5H11N)(C7H9NO)], (II), andcis-dichlorido(piperidine-κN)(quinoline-κN)platinum(II), [PtCl2(C5H11N)(C9H7N)], (III), have been determined at 100 K in order to verify the influence of the nonpiperidine ligand on the geometry and crystal packing. The crystal packing is characterized by N—H...Cl hydrogen bonding, resulting in the formation of chains of molecules connected in a head-to-tail fashion. Hydrogen-bonding interactions play a major role in the packing of (I), where the chains further aggregate into planes, but less so in the case of (II) and (III), where π–π stacking interactions are of greater importance.

Structural Influence of Hydrogen Bonding and π-Stacking in trans-Diazido-tetrakis( pyrazole)nickel(II) and trans-Diazido-tetrakis(3-methylpyrazoIe)nickel(II)

2001 ◽  
Vol 56 (11) ◽  
pp. 1205-1208 ◽  
Author(s):  
Cungen Zhang ◽  
Christoph Janiak ◽  
Horst Brombacher
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Nickel Complexes ◽  
Π Stacking ◽  
In Trans ◽  
Structural Influence

The molecular nickel complexes trans-diazido-tetrakis(pyrazole)nickel(II) and trans-diazido- tetrakis(3-methylpyrazole)nickel(II) feature terminal monohapto-bound azide ligands. The pyrazole (pyr) ring planes are aligned along the Nazide-Ni-Nazide axis by intramolecular N-H···Nazide bonds. The crystal packing is controlled by π-stacking between both pyrazole rings and azide ligands, N-H···Nazide hydrogen bonds, and intermolecular N-H-πpyr and C-H···N/πazide interactions.

scholarly journals Di-μ-bromido-bis[bromido(4,4′-dihydroxy-2,2′-bipyridine-κ2N,N′)copper(II)]

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
Alan J Rodriguez-Santiago ◽  
Carlos Acosta ◽  
Raphael G Raptis
Keyword(s):  
Hydrogen Bonding ◽  
Equatorial Plane ◽  
Title Compound ◽  
Crystal Packing ◽  
Coordination Geometry ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Centrosymmetric Dimers

The molecules of the title compound, [Cu2Br4(C10H8N2O2)2], are centrosymmetric dimers. The CuIIatom exhibits a distorted square-pyramidal coordination geometry, with two bridging bromide ligands and the N atoms of the 4,4′-dihydroxy-2,2′-bipyridine chelate in the equatorial plane. π–π stacking and hydrogen-bonding interactions of the O—H...Br, C—H...·Br and C—H...O types consolidate the crystal packing.

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

2020 ◽  
Author(s):  
Abhishek Singh ◽  
Reman K. Singh ◽  
G Naresh Patwari
Keyword(s):  
Hydrogen Bonding ◽  
Rational Design ◽  
Biological Molecules ◽  
Conformational Space ◽  
X Ray Crystallography ◽  
Simple Strategy ◽  
Induced Folding ◽  
Π Stacking ◽  
Varying Length ◽  
Dynamics Simulations

The rational design of conformationally controlled foldable modules can lead to a deeper insight into the conformational space of complex biological molecules where non-covalent interactions such as hydrogen bonding and π-stacking are known to play a pivotal role. Squaramides are known to have excellent hydrogen bonding capabilities and hence, are ideal molecules for designing foldable modules that can mimic the secondary structures of bio-molecules. The π-stacking induced folding of bis-squaraines tethered using aliphatic primary and secondary-diamine linkers of varying length is explored with a simple strategy of invoking small perturbations involving the length linkers and degree of substitution. Solution phase NMR investigations in combination with molecular dynamics simulations suggest that bis-squaraines predominantly exist as extended conformations. Structures elucidated by X-ray crystallography confirmed a variety of folded and extended secondary conformations including hairpin turns and 𝛽-sheets which are determined by the hierarchy of π-stacking relative to N–H···O hydrogen bonds.

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

2020 ◽  
Author(s):  
Abhishek Singh ◽  
Reman K. Singh ◽  
G Naresh Patwari
Keyword(s):  
Hydrogen Bonding ◽  
Rational Design ◽  
Biological Molecules ◽  
Conformational Space ◽  
X Ray Crystallography ◽  
Simple Strategy ◽  
Induced Folding ◽  
Π Stacking ◽  
Varying Length ◽  
Dynamics Simulations

The rational design of conformationally controlled foldable modules can lead to a deeper insight into the conformational space of complex biological molecules where non-covalent interactions such as hydrogen bonding and π-stacking are known to play a pivotal role. Squaramides are known to have excellent hydrogen bonding capabilities and hence, are ideal molecules for designing foldable modules that can mimic the secondary structures of bio-molecules. The π-stacking induced folding of bis-squaraines tethered using aliphatic primary and secondary-diamine linkers of varying length is explored with a simple strategy of invoking small perturbations involving the length linkers and degree of substitution. Solution phase NMR investigations in combination with molecular dynamics simulations suggest that bis-squaraines predominantly exist as extended conformations. Structures elucidated by X-ray crystallography confirmed a variety of folded and extended secondary conformations including hairpin turns and 𝛽-sheets which are determined by the hierarchy of π-stacking relative to N–H···O hydrogen bonds.

The 1-Naphthol Dimer and Its Surprising Preference for π–π Stacking over Hydrogen Bonding

2019 ◽  
Vol 10 (11) ◽  
pp. 2836-2841 ◽  
Author(s):  
Nathan A. Seifert ◽  
Arsh S. Hazrah ◽  
Wolfgang Jäger
Keyword(s):  
Hydrogen Bonding ◽  
Π Stacking
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