Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions

CrystEngComm ◽  
2014 ◽  
Vol 16 (38) ◽  
pp. 9043-9053 ◽  
Author(s):  
Francisca Orvay ◽  
Antonio Bauzá ◽  
Miquel Barceló-Oliver ◽  
Angel García-Raso ◽  
Joan J. Fiol ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
New Compounds

Five new compounds have been synthesized and characterized by elemental analysis, IR, NMR and single-crystal X-ray diffraction. They present interesting assemblies in the solid state dominated by H-bonding and anion–π interactions.

Synthesis, Structure and Photoluminescence of a Potential Luminescent Material of Mn(II) Coordination Polymer

2012 ◽  
Vol 528 ◽  
pp. 206-209 ◽  
Author(s):  
Xiu Ling Zhang ◽  
Kai Cheng ◽  
Yu Lan Song
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Coordination Polymer ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Room Temperature ◽  
Luminescent Material ◽  
X Ray Diffraction ◽  
X Ray ◽  
1D Chain

A new coordination polymer [Mn3(IP)(4,4'-obb)3]n (1) (4,4'-obb = 4,4'-Oxybisbenzoic acid, IP = 1H-imidazo[4,5-f][1,10]-phenanthroline) was synthesized and characterized by IR, elemental analysis and X-ray diffraction. Single-crystal X-ray analyses revealed that the compound demonstrates 1D structure in which the Mn2+ centers are connected via 4,4'-obb anions into 1D chain, the chains are further connected via hydrogen - bonding and π ••• π interactions. In addition, the photoluminescence for compound 1 is also investigated in the solid state at room temperature.

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.

N–O Bond Cleavage During the Deprotonation of N,O-Bis(trimethylsilyl)hydroxylamine

2008 ◽  
Vol 63 (3) ◽  
pp. 339-341 ◽  
Author(s):  
Ajay Venugopal ◽  
Alexander Willner ◽  
Norbert W. Mitzel
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Bond Cleavage ◽  
State Structure ◽  
X Ray Diffraction ◽  
Solid State Structure ◽  
X Ray ◽  
Potassium Hydride ◽  
Oxygen Atoms

The reaction of N,O-bis(trimethylsilyl)hydroxylamine with potassium hydride in pentane affords a product of the formula {K6[OSiMe3]4[ON(SiMe3)2]2}, resulting from deprotonation followed by N-O bond cleavage and 1,2-silylshift. The compound was characterised by elemental analysis and by single crystal X-ray diffraction. The aggregate consists of a K3O3 bis-cubane core, with N(SiMe3)2 groups at the oxygen atoms shared by the two cubes, andMe3Si groups attached to the four O vertices. Two weak K···N interactions are also detected in the solid state structure.

ChemInform Abstract: Hydrogen Bonding and the Structure of Substituted Quinoxalines: Solid- State NMR and Single-Crystal X-Ray Diffraction Studies.

ChemInform ◽  
2010 ◽  
Vol 24 (25) ◽  
pp. no-no
Author(s):  
K. WOZNIAK ◽  
T. M. KRYGOWSKI ◽  
E. GRECH ◽  
W. KOLODZIEJSKI ◽  
J. KLINOWSKI
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

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 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.

Hydrogen bonding and the structure of substituted quinoxalines: solid-state NMR and single-crystal x-ray diffraction studies

1993 ◽  
Vol 97 (9) ◽  
pp. 1862-1867 ◽  
Author(s):  
Krzysztof Wozniak ◽  
Tadeusz M. Krygowski ◽  
E. Grech ◽  
Waclaw Kolodziejski ◽  
Jacek Klinowski
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

Synthesis and Crystal Structure of a Novel Polymeric Lead(II) Complex with Thiosemicarbazonato and Thiocyanate Ligands

2001 ◽  
Vol 56 (6) ◽  
pp. 517-520 ◽  
Author(s):  
Alfonso Castiñeiras ◽  
Ricardo Domínguez ◽  
Leandro Bresolin ◽  
Jairo Bordinhão ◽  
Adaílton João Bortoluzzi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Lead Atom ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Polymeric Chains

AbstractA novel heptacoordinated thiosemicarbazonato lead(II) complex [Pb(4ML)(SCN)] (4ML = 2-Acetylpyridine-4N-methylthiosemicarbazonato) was synthesized and characterized by conventional methods (IR and elemental analysis) and single-crystal X-ray diffraction. [Pb(4ML)(SCN)] shows an unusual polymeric structure in which the lead atom is hexa-coordinate, the deprotonated thiosemicarbazone both chelates and bridges, and the thiocyanate group acts as bridge between lead(II)-thiosemicarbazonate fragments. There is hydrogen-bonding between the polymeric chains. The complex crystallizes in the triclinic space group P 1̅̅ with a = 7.461(2), b = 9.572(2), c = 11.235(2) Å, α = 66.51(3), β = 84.01(3), γ = 68.75(3)°, V = 685.1(2) Å3, Z = 2.

A new two-dimensional ZnII coordination polymer based on 1,3-bis(2-methyl-1H-imidazol-1-yl)benzene and 5-nitrobenzene-1,3-dicarboxylic acid: synthesis, crystal structure and physical properties

2019 ◽  
Vol 75 (2) ◽  
pp. 196-199 ◽  
Author(s):  
Ning-Ning Chen ◽  
Jian-Ning Ni ◽  
Jun Wang ◽  
Jian-Qing Tao
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Dicarboxylic Acid ◽  
Three Dimensional ◽  
Acid Synthesis ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions

A novel two-dimensional (2D) ZnII coordination framework, poly[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene](μ-5-nitrobenzene-1,3-dicarboxylato)zinc(II)], [Zn(C8H3NO6)(C14H14N4)] n or [Zn(NO2-BDC)(1,3-BMIB)] n [1,3-BMIB is 1,3-bis(2-methyl-1H-imidazol-1-yl)benzene and NO2-H2BDC is 5-nitrobenzene-1,3-dicarboxylic acid], has been prepared and characterized by IR, elemental analysis, thermal analysis and single-crystal X-ray diffraction. Single-crystal X-ray diffraction analysis revealed that the compound is a new 2D polymer with a 63 topology parallel to the (10\overline{2}) crystal planes based on left-handed helices, right-handed helical NO2-BDC–Zn chains and [Zn2(1,3-BMIB)2] n clusters. In the crystal, adjacent layers are further connected by C—H...O hydrogen bonds, C—H...π interactions, C—O...π interactions and N—O...π interactions to form a three-dimensional structure in the solid state. In addition, the compound exhibits strong fluorescence emissions in the solid state at room temperature.

Sign in / Sign up

Export Citation Format

Share Document