Crystallographic report: Crystal structure of tetra(4‐methyl‐5‐imidazole‐carboxyaldehyde)zinc(II) diperchlorate

The central zinc(II) atom in the title complex is tetrahedrally coordinated by four nitrogen atoms derived from 4‐methyl‐5‐imidazolecarboxyaldehyde ligands with Zn? N in the range 2.007(3) to 2.026(4) Å. Copyright © 2003 John Wiley & Sons, Ltd.     

Preparation of a new hydrophilic copolymer from a polylactone and the structure analyses

A new hydrophilic copolymer having three kinds of hydroxyl groups, i.e. primary OH on -hydroxy allyl alcohol component, secondary OH on cyclic hemiacetal component and tertiary OH on -hydroxy acrylate component, was prepared by reducing a ‘polylactone’, poly(1-oxa-2-oxobutane-1,4:3,3-tetrayl), with NaBH₄ in mixed solvents containing an alcohol. The structural analyses were performed by the solution ¹H NMR and the solid state ¹³C NMR spectroscopies of the reduced samples. The composition of the three components turned out to be variable to the alcohol species used for the mixed solvent.     

肾上腺素与二甲亚砜氢键作用的理论研究

采用PM 3半经验方法对肾上腺素和二甲亚砜与肾上腺素形成的 1∶1复合物的结构进行了几何优化 .在此基础上用密度泛函理论 (DFT)的B3LYP方法 ,分别在 6 31G、6 31G 、6 31+G 基组水平上进行了精确计算 ,并通过单点能计算考察了它们之间在形成各种复合物前后的能量和分子结构参数变化特点 .在各基组水平上所有物种的能量均进行零点振动能 (ZPVE)校正 .计算结果表明 ,二甲亚砜与肾上腺素能形成 6种稳定的复合物 ,在这些复合物中都具有较强的氢键作用 .计算结果能够解释有关实验现象     

The intramolecular hydrogen bond in ortho-hydroxy acetophenones

The crystal structures of two ortho-hydroxy ketones (5-chloro-2-hydroxyacetophenone (I K) and 3,5-dichloro-2-hydroxyacetophenone (II K)) have been determined with X-ray diffraction at 100 K. A comparison of steric effects on properties of pseudoaromatic hydrogen bonds in ortho-hydroxy acetophenone and ortho-hydroxy ketimines have been carried out with the application of crystallographic data.

Nuclear quadrupole resonance (NQR) spectra have been measured and interpreted.     

Microscopically structural studies of lithium niobate powders

On the basis of the crystallographic characteristics of lithium niobate (LN) crystals, Law of Bravais and Pauling's third rule (i.e. Polyhedral Sharing Rule) are employed with the aim to find the relationship between the crystal structure and morphological faces of LN powders. In order to validate our analytical results, we have successfully synthesized LN powders and measured the corresponding X-ray powder diffraction. Our results show that the structural analysis is consistent with the experimental data and is helpful and effective for us to control the single-crystal growth and to design superstructures at the specific plane, starting from the viewpoint of the microscopic behaviors of constituent chemical bonds and polyhedra in the crystallographic frame.     

Ferromagnetic Properties of Bond-Dilution and Random Positive or Negative Uniaxial Anisotropy Blume-Capel Model

We study the ferromagnetic properties of spin-1 system, which is considered in the frame of the bond dilution and random positive or negative anisotropy Blume-Capel model in the effective field theory and a cutting approximation. The investigation of phase diagrams displays some rich properties of the trajectory of tricritical point, reentrant henomena at low temperatures. Under certain both bond concentrations and random negative anisotropy, there are new transition lines of double tricritical points. So special emphasis is placed on the influence of the bond dilution and random anisotropy on phase diagrams. The magnetizations of the system are also discussed. Some results have not been evealed in previous reports.     

H andH NMR Relaxation in Hydrogen-Bonded Solids Due to a Complex Motion: Classical Jumps over a Barrier and Incoherent Tunneling

Equations for the temperature dependence of proton and deuteron spin–lattice relaxation rates and second moments due to a complex motion consisting of classical jumps over a potential barrier and quantum mechanical tunneling through the barrier have been derived. Asymmetric double and triple potential wells are considered. These equations have been employed to analyze proton spin–lattice relaxation data for solid naphthazarin in the laboratory and rotating frames as a function of temperature. It is shown that tunneling plays an important role in the proton transfer dynamics of this compound.     

Palladium-catalyzed C-N bond formation: synthesis of 1-aryl-1H-pyrazoles from β-bromovinyl aldehydes and arylhydrazines

Cyclic and acyclic β-bromovinyl aldehydes are cyclized with an array of arylhydrazines in toluene at 125 °C in the presence of a palladium catalyst and a phosphorus chelating ligand together with NaO^tBu to give 1-aryl-1H-pyrazoles in moderate to good yields.     

Mannich bases as model compounds for intramolecular hydrogen bonding I. Solid state structures and molecular calculations

Summary A survey of the structures and the properties of the hydrogen bonds inortho-aminomethylphenols and -naphthols in the solid state is presented. The results are compared with molecular structure calculations. The solid state complexes can exist in the molecular or in zwitterionic form. In the last case, only intermolecular hydrogen bonds forming cyclic dimers or linear chains were detected.

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Mannich-Basen als Modelle für Intramolekulare Wasserstoffbrücken, 1. Mitt. Festkörperstrukturen und Molekülrechnungen

Zusammenfassung Eine Übersicht über Strukturen und Eigenschaften von Wasserstoffbrücken inortho-Aminomethylphenolen und -naphtholen wird präsentiert. Die Ergebnisse werden mit Molekülrechnungen verglichen. Im Festkörper existieren diese Verbindungen in neutraler oder in zwitterionischer Form. Für den zweiten Fall können nur intermolekulare Wasserstoffbrücken nachgewiesen werden, und zwar in Dimeren oder in linearen Ketten.