scholarly journals Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs

2018 ◽  
Vol 122 (31) ◽  
pp. 7737-7746 ◽  
Author(s):  
Maria Ekimova ◽  
Markus Kubin ◽  
Miguel Ochmann ◽  
Jan Ludwig ◽  
Nils Huse ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Amine Group ◽  
Acid Base ◽  
Base Pairs ◽  
X Ray

X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions

2017 ◽  
Vol 23 (9) ◽  
pp. 2103-2108 ◽  
Author(s):  
Angel Terrón ◽  
Blas Moreno-Vachiano ◽  
Antonio Bauzá ◽  
Angel García-Raso ◽  
Juan Jesús Fiol ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Helix ◽  
Base Pairs ◽  
X Ray ◽  
Hydrogen Bond Interactions

The salt–cocrystal spectrum in salicylic acid–adenine: the influence of crystal structure on proton-transfer balance

2019 ◽  
Vol 75 (4) ◽  
pp. 412-421 ◽  
Author(s):  
Sima Sedghiniya ◽  
Janet Soleimannejad ◽  
Jan Janczak
Keyword(s):  
Salicylic Acid ◽  
Proton Transfer ◽  
Crystal Engineering ◽  
X Ray Diffraction ◽  
Acid Base ◽  
Base Pairs ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Crystalline Environment ◽  
Opposite Extreme

At one extreme of the proton-transfer spectrum in cocrystals, proton transfer is absent, whilst at the opposite extreme, in salts, the proton-transfer process is complete. However, for acid–base pairs with a small ΔpK a (pK a of base − pK a of acid), prediction of the extent of proton transfer is not possible as there is a continuum between the salt and cocrystal ends. In this context, we attempt to illustrate that in these systems, in addition to ΔpK a, the crystalline environment could change the extent of proton transfer. To this end, two compounds of salicylic acid (SaH) and adenine (Ad) have been prepared. Despite the same small ΔpK a value (≈1.2), different ionization states are found. Both crystals, namely adeninium salicylate monohydrate, C5H6N5 +·C7H5O3 −·H2O, I, and adeninium salicylate–adenine–salicylic acid–water (1/2/1/2), C5H6N5 +·C7H5O3 −·2C5H5N5·C7H6O3·2H2O, II, have been characterized by single-crystal X-ray diffraction, IR spectroscopy and elemental analysis (C, H and N) techniques. In addition, the intermolecular hydrogen-bonding interactions of compounds I and II have been investigated and quantified in detail on the basis of Hirshfeld surface analysis and fingerprint plots. Throughout the study, we use crystal engineering, which is based on modifications of the intermolecular interactions, thus offering a more comprehensive screening of the salt–cocrystal continuum in comparison with pure pK a analysis.

Solvation and redox properties of [Co(en)3]3+-[Co(en)3]2+ system

1980 ◽  
Vol 45 (2) ◽  
pp. 335-338 ◽  
Author(s):  
Adéla Kotočová ◽  
Ulrich Mayer
Keyword(s):  
Hydrogen Bond ◽  
Lewis Acid ◽  
Specific Interaction ◽  
Redox Properties ◽  
Solvation Effect ◽  
Interacting Particles ◽  
Acid Base ◽  
Polar Solvents ◽  
Oxidation Reduction ◽  
Solvent Molecules

The solvation effect of a number of nonaqueous polar solvents was studied on the oxidation-reduction properties of the [Co(en)3]3+-[Co(en)3]2+ system. Interactions of these ions with the solvent molecules are discussed in terms of their coordination, which is accompanied by a specific interaction of the Lewis acid-base type, namely formation of a hydrogen bond between the interacting particles. This is the main controlling factor of the redox properties of the studied system.

scholarly journals Cotton stalk-derived hydrothermal carbon for methylene blue dye removal: investigation of the raw material plant tissues

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Libo Zhang ◽  
Junyan Tan ◽  
Gangying Xing ◽  
Xintong Dou ◽  
Xuqiang Guo
Keyword(s):  
Methylene Blue ◽  
Functional Materials ◽  
Raw Material ◽  
Plant Tissues ◽  
Chemical Compositions ◽  
Waste Biomass ◽  
Cotton Stalk ◽  
Acid Base ◽  
X Ray ◽  
Bet Analysis

AbstractConversion of the abundant agricultural residual cotton stalk (CS) into useful chemicals or functional materials could alleviate the fossil fuels caused energy shortages and environmental crises. Although some advances have been achieved, less attention has been paid to the plant tissues effect. In this study, the plant tissue of CS was changed by part degradation of some components (hemicelluloses and lignin, for example) with the aid of acid/base (or both). The pretreated CS was transformed into hydrochar by hydrothermal carbonization (HTC) method. Morphological and chemical compositions of CS hydrochar were analyzed by various techniques, including elemental analysis, Fourier transform infrared (FTIR), BET analysis, X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Methylene blue (MB) removal of prepared CS hydrochar was used to evaluate CS hydrochar pollutions adsorption capacity. Results reveal acid/base (or both) pretreatment is beneficial for CS raw material to prepare high-quality CS hydrochar. The effects of some parameters, such as initial MB concentration, temperature, pH value and recyclability on the adsorption of MB onto both acid and base-pretreated CS hydrochar (CS-H2SO4 + NaOH-HTC) were studied. The present work exhibits the importance of agricultural waste biomass material plant tissues on its derived materials, which will have a positive effect on the direct utilization of waste biomass.

Crystal structure of ziprasidone hydrochloride monohydrate, C21H22Cl2N4OS(H2O)

2015 ◽  
Vol 30 (3) ◽  
pp. 192-198
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Powder Diffraction ◽  
Density Functional ◽  
Minimum Energy ◽  
Strong Hydrogen Bond ◽  
Powder Diffraction File ◽  
X Ray ◽  
Hydrochloride Monohydrate ◽  
Positively Charged

The crystal structure of ziprasidone hydrochloride monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Ziprasidone hydrochloride monohydrate crystallizes in space group P-1 (#2) with a = 7.250 10(3), b = 10.986 66(8), c = 14.071 87(14) Å, α = 83.4310(4), β = 80.5931(6), γ = 87.1437(6)°, V = 1098.00(1) Å3, and Z = 2. The ziprasidone conformation in the solid state is very close to the minimum energy conformation. The positively-charged nitrogen in the ziprasidone makes a strong hydrogen bond with the chloride anion. The water molecule makes two weaker bonds to the chloride, and acts as an acceptor in an N–H⋯O hydrogen bond. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1492.

Configurational and conformational studies on condensation products of biogenic amines with 2,5-anhydro-D-mannose

1985 ◽  
Vol 63 (11) ◽  
pp. 2915-2921 ◽  
Author(s):  
Ian M. Piper ◽  
David B. MacLean ◽  
Romolo Faggiani ◽  
Colin J. L. Lock ◽  
Walter A. Szarek
Keyword(s):  
Hydrogen Bond ◽  
Intermolecular Hydrogen Bond ◽  
Direct Methods ◽  
Conformational Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Twist Conformation ◽  
Cell Dimensions ◽  
Internal Hydrogen Bond

The products of a Pictet–Spengler condensation of tryptamine and of histamine with 2,5-anhydro-D-mannose have been studied by X-ray crystallography to establish their absolute configuration. 1(S)-(α-D-Arabinofuranosyl)-1,2,3,4-tetrahydro-β-carboline (1), C16H20N20O4, is monoclinic, P21 (No. 4), with cell dimensions a = 13.091(4), b = 5.365(1), c = 11.323(3) Å, β = 115.78(2)°, and Z = 2. 4-(α-D-Arabinofuranosyl)imidazo[4,5-c]-4,5,6,7-tetrahydropyridine (3), C11H17N3O4, is orthorhombic, P212121 (No. 19), with cell dimensions a = 8.118(2), b = 13.715(4), c = 10.963(3) Å, and Z = 4. The structures were determined by direct methods and refined to R1 = 0.0514, R2 = 0.0642 for 3210 reflections in the case of 1, and to R1 = 0.0312, R2 = 0.0335 for 1569 reflections in the case of 3. Bond lengths and angles within both molecules are normal and agree well with those observed in related structures. In 3 the base and sugar adopt a syn arrangement, which is maintained by an internal hydrogen bond between O(2′) and N(3). The sugar adopts a normal 2T3 twist conformation. The sugar has the opposite anti arrangement in the β-carboline 1 and the conformation of the sugar is unusual; it is close to an envelope conformation with O(4′) being the atom out of the plane. This conformation is caused by a strong intermolecular hydrogen bond from O(5′) in a symmetry-related molecule to O(4′). Both compounds are held together in the crystal by extensive hydrogen-bonding networks. The conformations of the compounds in solution have been investigated by 1H nmr spectroscopy, and the results obtained were compared with those obtained by X-ray crystallography for 1 and 3.

Synthesis and Structural Characterisation of New Bifunctional o-Hydroxyacetophenones – Potential Linker Molecules for Coordinative Framework Construction

2013 ◽  
Vol 68 (3) ◽  
pp. 214-222 ◽  
Author(s):  
Jörg Hübscher ◽  
Michael Günthel ◽  
Robert Rosin ◽  
Wilhelm Seichter ◽  
Florian Mertens ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
X Ray ◽  
Structural Characterisation ◽  
Crystallographic Study ◽  
Copper Coordination ◽  
Resonance Assisted Hydrogen Bond ◽  
Intramolecular Hydrogen ◽  
Fitting In ◽  
Linker Molecules

Two new linker-type molecules 1a and 1b composed of o-hydroxyacetophenone coordinative groups attached to linear ethynylene or 1,4-phenylenediethynylene spacer units have been synthesised and structurally characterised. An X-ray crystallographic study for both compounds has shown structures with strong intramolecular hydrogen bonds fitting in the model of ‘Intramolecular Resonance Assisted Hydrogen Bond (IRHAB)’. Initial coordination experiments with Cu(II) were performed and the resulting materials characterised by PXRD. The similarity of the copper coordination between these compounds and copper(II) acetylacetonate complexes was demonstrated by XPS measurements. Based on the evidence of these studies, and on elemental analysis, the formation of the corresponding coordination polymers comprising Cu(II) and the linkers has been proposed

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