scholarly journals Two-component organic crystals without hydrogen bonding: structure and intermolecular interactions in bimolecular stacking

CrystEngComm ◽  
2017 ◽  
Vol 19 (17) ◽  
pp. 2413-2423 ◽  
Author(s):  
Valentina Colombo ◽  
Leonardo Lo Presti ◽  
Angelo Gavezzotti
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Organic Crystals ◽  
Bonding Structure ◽  
Two Component

scholarly journals Crystal structure of a third polymorph of tris(acetylacetonato-κ2O,O′)iron(III)

2015 ◽  
Vol 71 (12) ◽  
pp. m228-m229 ◽  
Author(s):  
Tessa M. Baker ◽  
Kevin M. Howard ◽  
William W. Brennessel ◽  
Michael L. Neidig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Coordination Sphere ◽  
General Position ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Mass Ratio ◽  
Monoclinic System ◽  
Two Component

In the structure of the title complex, [Fe(C5H7O2)3] or Fe(acac)3, the asymmetric unit contains one molecule in a general position. The coordination sphere of the FeIIIatom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral twin in the monoclinic system with a β angle close to 90°. Twin law [100/0-10/00-1] reduced theR1 residual [I> 2σ(I)] from 0.0769 to 0.0312, and the mass ratio of twin components refined to 0.8913 (5):0.1087 (5). In the crystal, molecules are arranged in sheets normal to [001]vianon-classical C—H...O hydrogen bonding. No other significant intermolecular interactions are observed. The structure is a new polymorph of Fe(acac)3and is isotypic with one polymorph of its gallium analog.

Lithium-Mediated Organofluorine Hydrogen Bonding: Structure of Lithium Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate Tetrahydrate

1994 ◽  
Vol 33 (24) ◽  
pp. 5374-5375 ◽  
Author(s):  
Josh H. Golden ◽  
Paul F. Mutolo ◽  
Emil B. Lobkovsky ◽  
Francis J. DiSalvo
Keyword(s):  
Hydrogen Bonding ◽  
Bonding Structure

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Methyl 3-(4-hydroxyphenyl)propionate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Moaz M. Abdou ◽  
Magdalini Matziari ◽  
Paul M. O'Neill ◽  
Eric Amigues ◽  
Ruixue Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Phenyl Ring ◽  
Space Group ◽  
Compound C ◽  
Phenolic Group

The title compound, C10H12O3, crystallizes in the orthorhombicP212121space group. The structure contains a phenolic group with the OH being coplanar with the phenyl ring. The structure exhibits significant hydrogen bonding between the O—H group of one molecule and the CO group of an adjacent one. These O—H...O=C interactions form chains of molecules parallel to thebaxis. No π–π or C—H...π intermolecular interactions are observed.

scholarly journals Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate

2015 ◽  
Vol 71 (10) ◽  
pp. o697-o698 ◽  
Author(s):  
Francesca A. Vaccaro ◽  
Lynn V. Koplitz ◽  
Joel T. Mague
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
State Structure ◽  
Solid State Structure ◽  
Two Component

The asymmetric unit of the title salt, C7H7N2+·BF4−, comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C—H...F hydrogen bonding, that are approximately parallel to (010). Further C—H...F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.

Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Suresh Suganya ◽  
Kandasamy Saravanan ◽  
Ramakrishnan Jaganathan ◽  
Poomani Kumaradhas
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Hippuric Acid ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Salt Formation ◽  
Aminosalicylic Acid ◽  
Dispersion Interactions ◽  
Supramolecular Architectures ◽  
Quantitative Contributions

The intermolecular interactions and salt formation of acridine with 4-aminosalicylic acid, 5-chlorosalicylic acid and hippuric acid were investigated. The salts obtained were acridin-1-ium 4-aminosalicylate (4-amino-2-hydroxybenzoate), C13H10N+·C7H6NO3 − (I), acridin-1-ium 5-chlorosalicylate (5-chloro-2-hydroxybenzoate), C13H10N+·C7H4ClO3 − (II), and acridin-1-ium hippurate (2-benzamidoacetate) monohydrate, C13H10N+·C9H8NO3 −·H2O (III). Acridine is involved in strong intermolecular interactions with the hydroxy group of the three acids, enabling it to form supramolecular assemblies. Hirshfeld surfaces, fingerprint plots and enrichment ratios were generated and investigated, and the intermolecular interactions were analyzed, revealing their quantitative contributions in the crystal packing of salts I, II and III. A quantum theory of atoms in molecules (QTAIM) analysis shows the charge–density distribution of the intermolecular interactions. The isosurfaces of the noncovalent interactions were studied, which allows visualization of where the hydrogen-bonding and dispersion interactions contribute within the crystal.

Asymmetric Hydrogen-Bonding Structure at a Water/Ice Interface

2020 ◽  
Vol 124 (42) ◽  
pp. 23287-23294
Author(s):  
Tatsuya Ishiyama ◽  
Kazuya Kitanaka
Keyword(s):  
Hydrogen Bonding ◽  
Water Ice ◽  
Bonding Structure

A topological analysis of the interion interactions of tetraphenylphosphonium squarate

2006 ◽  
Vol 84 (5) ◽  
pp. 804-811 ◽  
Author(s):  
David Wolstenholme ◽  
Manuel AS Aquino ◽  
T Stanley Cameron ◽  
Joseph D Ferrara ◽  
Katherine N Robertson
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Critical Points ◽  
Topological Analysis ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Multipole Refinement ◽  
Diverse Interactions

The tetraphenylphosphonium squarate salt crystallizes with a number of diverse interactions, which all have the potential to be classified as hydrogen bonds. The squarate anions are found as dimers linked by O-H···O interactions. The multipole refinement of the tetraphenylphosphonium squarate was performed using the Hansen–Coppens model followed by topological analysis of its intermolecular interactions. A total of 28 interactions were found among the symmetry related molecules, which include a number of C-H···Cπ, C-H···O, and C-H···H-C interactions, along with the O-H···O interaction. With the criteria for hydrogen bonding proposed by Popelier and Koch, it is possible to determine which of these interactions are hydrogen bonds and which are van der Waals interactions. Both linear and exponentially dependent correlations can be seen for the properties of the bond critical points involving the intermolecular interactions that fulfill these criteria. All this leads to a better understanding of the role that hydrogen bonds play in the formation of small organic compounds.Key words: electron density, multiple refinement, hydrogen bonds.

Improved Passivation of a-Si:H / c-Si Interfaces Through Film Restructuring

2008 ◽  
Vol 1066 ◽  
Author(s):  
Michael Zanoni Burrows ◽  
U. K. Das ◽  
S. Bowden ◽  
S. S. Hegedus ◽  
R. L. Opila ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Surface Passivation ◽  
Crystalline Silicon ◽  
Silicon Surfaces ◽  
Initial Surface ◽  
Effective Lifetime ◽  
Bonding Structure ◽  
First Time ◽  
Post Deposition

ABSTRACTThe as-deposited passivation quality of amorphous silicon films on crystalline silicon surfaces is dependent on deposition conditions and resulting hydrogen bonding structure. However the initial surface passivation can be significantly improved by low temperature post-deposition anneal. For example an improvement in effective lifetime from 780 μsec as-deposited to 2080 μsec post-anneal is reported in the present work. This work probes the hydrogen bonding environment using monolayer resolution Brewster angle transmission Fourier transform infrared spectroscopy of 100 Å thick films. It is found that there is significant restructuring at the a-Si:H / c-Si interface upon annealing and a gain of mono-hydride bonding at the c-Si surface is detected. Calculations show an additional 3.56 − 4.50 × 1014 cm−2 mono-hydride bonding at c-Si surface due to annealing. The estimation of the surface hydride oscillator strength in transmission mode is reported for the first time to be 7.2 × 10−18 cm on Si (100) surface and 7.5 × 10−18 cm on Si (111).

Investigation of the Hydrogen-Bonding Structure and Miscibility for PU/EP IPN Nanocomposites by PALS

2006 ◽  
Vol 39 (26) ◽  
pp. 9441-9445 ◽  
Author(s):  
Yuchan Zhu ◽  
Bo Wang ◽  
Wei Gong ◽  
Lingmei Kong ◽  
Qingming Jia
Keyword(s):  
Hydrogen Bonding ◽  
Bonding Structure
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