Search results for "X-Ray"
showing 10 items of 4234 documents
Fast proton conduction in hydrogen bonded microheterogeneous systems: Bis(2-ethylhexyl)phosphoric acid/N-methyl formamide liquid mixtures
2009
Structural and dynamical properties of bis(2-ethylhexyl)phosphoric acid (HDEHP)/N-methyl formamide (NMF) liquid mixtures in the whole composition range have been investigated by Fourier Transform Infrared spectroscopy (FT-IR), X-rays Diffraction (XRD), and AC complex impedance spectroscopy. Driven by hydrogen bond interactions among HDEHP PO(4)H group and NMF CO and NH groups, and also by steric effects among the HDEHP alkyl chains, the system microstructure is mainly characterized by the coexistence of spatially separated hydrophilic and hydrophobic nanodomains showing local organization and short-range order. The evolution of this structural feature with system composition has been highli…
Synthesis, infrared and M�ssbauer characterization and X-ray crystal structure of 1,10-phenanthrolinium tetrachloromethoxy phenylantimonate(V)
1991
The compound has been characterized by X-ray crystal structure determination, Mossbauer and i.r. spectroscopy. It crystallizes in the monoclinic space groupP21/c (No. 14) witha=24.228(4),b=8.335(2),c=23.975(4) A,β=117.83(3)° andZ=8. Least-squares refinement on 3749 observed reflections gave finalR=0.034 (Rw=0.037). The compound is constituted by [(C6H5)SbCl4OMe]− anions andphenH+cations. The coordination polyhedron about Sb is an octahedron (Sb-Cl 2.416(3), Sb-O 1.962(7) and Sb-C 2.138(9) A). The whole structure is characterized by two short contacts (O(1)⋯N(2) 2.76(1) O(2)⋯N(4) 2.75(1) A) involving the methoxy oxygens of the two independent anionic units [(C6H5)SbCl4OMe]− and two nitrogens…
Counterion influence on the N–I–N halogen bond
2015
A detailed investigation of the influence of counterions on the [N–I–N]+ halogen bond in solution, in the solid state and in silico is presented. Translational diffusion coefficients indicate close attachment of counterions to the cationic, three-center halogen bond in dichloromethane solution. Isotopic perturbation of equilibrium NMR studies performed on isotopologue mixtures of regioselectively deuterated and nondeuterated analogues of the model system showed that the counterion is incapable of altering the symmetry of the [N–I–N]+ halogen bond. This symmetry remains even in the presence of an unfavorable geometric restraint. A high preference for the symmetric geometry was found also in …
Halonium ions as halogen bond donors in the solid state [xl2]y complexes
2015
The utilization of halogen bonding interactions is one of the most rapidly developing areas of supramolecular chemistry. While the other weak non-covalent interactions and their influence on the structure and chemistry of various molecules, complexes, and materials have been investigated extensively, the understanding, utilizations, and true nature of halogen bonding are still relatively unexplored. Thus its final impact in chemistry in general and in materials science has not yet been fully established. Because of the polarized nature of a Z–X bond (Z=electron-withdrawing atom or moiety and X=halogen atom), such a moiety can act as halogen bond donor when the halogen is polarized enough by…
Structural characterization of frozen n-heptane solutions of metal-containing reverse micelles
2007
The microstructure of temperature-quenched solutions of reverse micelles formed by sodium, cobalt, ytterbium, and cobalt/ytterbium bis(2-ethylhexyl)sulfosuccinate in n-heptane has been investigated by SAXS and EXAFS. Some changes in the X-ray absorption spectra with respect to the same systems at room temperature have been observed. The analysis of the SAXS spectra leads to the hypothesis that at 77 K the closed spherical structure of reverse micelles is retained and that during the temperature quench they undergo a clustering process involving the transition from a quite random dispersion to the formation of more or less large clusters of strongly packed reverse micelles. This behavior is …
The effect of pH on polymorph formation of the pharmaceutically active compound tianeptine.
2012
The anti-depressant pharmaceutical tianeptine has been investigated to determine the dynamics of polymorph formation under various pH conditions. By varying the pH two crystalline polymorphs were isolated. The molecular and crystal structures have been determined to identify the two polymorphs. One polymorph is an amino carboxylic acid and the other polymorph is a zwitterion. In the solid state the tianeptine moieties are bonded through hydrogen bonds. The zwitterion was found to be less stable and transformed to the acid form. During this investigation an amorphous form was identified.
5-Amino-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid
2009
In the title compound, C11H8F3N3O2, there are two molecules in the asymmetric unit wherein the phenyl rings make dihedral angles of 65.3 (2) and 85.6 (2)° with the pyrazole rings. In the crystal, pairs of molecules are held together by O—H...O hydrogen bonds between the carboxyl groups, forming a centrosymmetric dimer with an R22(8) motif. Intramolecular N—H...O interactions are also present.
Crystal structure of copper(II) cimetidine sulphate nonahydrate. Cation distortion and structure isomerism in three copper(II) cimetidine complexes
1988
Abstract In the crystalline state, the complex [Cu(CM) 2 ]SO 4 ·9H 2 O (CM = cimetidine) is constituted of two-dimensional cations[Cu(CM) 2 2+ ] n separated by SO 4 2− anions and water molecules. As in the related complexes [Cu(CM) 2 ](ClO 4 ) 2 and [Cu(CM) 2 ](NO 3 ) 2 , the copper atom lies in a strongly distorted octahedral CuN 4 S 2 environment. The distortion is quite different from one complex to another (cation distortion isomerism). In the title compound the CuS bond is unusually long (2.91 A). Unlike the title compound, the [Cu(CM) 2 2+ ] n cations in the perchlorate and nitrate salts are one-dimensional infinite chains characterized by different conformations of the cimetidine mo…
Recognition of N-Alkyl- and N-Aryl-Acetamides by N-Alkyl Ammonium Resorcinarene Chlorides
2014
N-alkyl ammonium resorcinarene chlorides are stabilized by an intricate array of intra- and intermolecular hydrogen bonds that leads to cavitand-like structures. Depending on the upper-rim substituents, self-inclusion was observed in solution and in the solid state. The self-inclusion can be disrupted at higher temperatures, whereas in the presence of small guests the self-included dimers spontaneously reorganize to 1:1 host-guest complexes. These host compounds show an interesting ability to bind a series of N-alkyl acetamide guests through intermolecular hydrogen bonds involving the carbonyl oxygen (C=O) atoms and the amide (NH) groups of the guests, the chloride anions (Cl(-)) and ammoni…
Crystal structures, infrared-spectra, and thermal behavior of calcium hydrogenselenite monohydrate, Ca(HSeO3)2 · H2O, and dicalcium diselenite bis(hy…
1986
Abstract Calcium hydrogenselenite monohydrate and dicalcium diselenite bis(hydrogenselenite) were synthesized and their crystal structures determined. Crystal data for Ca(HSeO3)2 · H2O: a = 6.911(2), b = 7.369(2), c = 6.739(2) A, α = 90.51(3)°, β = 90.93(3)°, γ = 107.46(2)°, V = 327.3(2) A3, space group P 1 (No. 2), dcalcd = 3.19 M gm−3, Z = 2, and R = 0.036 for 1503 reflections. Data for Ca2(HSeO3)2(Se2O5): a = 14.719(4), b = 7.059(2), c = 11.793(2) A, β = 117.96(2)°, V = 1082.3(4) A3, space group C2 c (No. 15), dcalcd = 3.52 Mg m−3, Z = 4, and R = 0.047 for 1251 reflections. Both structures form a three-dimensional network. The coordination polyhedron around calcium is a monocapped trigon…