Search results for "Crystal"
showing 10 items of 22886 documents
Effect of structural parameters on the polarizabilities of methanol clusters: a hirshfeld study
2008
The polarizabilities of fifty methanol clusters (CH3OH)n, n = 1 to 12, were calculated at the B3LYP/6-311++G** level of theory and partitioned into molecular contributions using the Hirshfeld-I method. The resulting molecular polarizabilities were found to be determined by the polarizabilities of the two parts of the molecule, the hydrophilic hydroxyl group and the hydrophobic methyl group, each exhibiting a different dependency upon the local environment. The polarizability of the hydroxyl group was found to be dependent on the number, type, and strength of the hydrogen bonds a methanol molecule makes, whereas the polarizability of the methyl groups is mostly influenced by sterical hindran…
Diethylammonium hydrogen oxalate
2006
The structure of the title compound, C4H12N+·C2HO4−, consists of discrete oxalate monoanions and diethylammonium cations. The N atom lies on a crystallographic twofold rotation axis and the oxalate ion is centrosymmetric. The oxalate monoanions are present as hydrogen-bonded linear chains. Conformationally extended diethylammonium cations link the linear chains through three–centre N–H⋯O hydrogen bonds.
NMR and Infrared Spectroscopies of C-S-H and Al-Substituted C-S-H Synthesised in Alkaline Solutions
1998
(C,N)-(S,A)-H samples have been synthesised from mixes of different CaO/SiO2 and AI(OH)3/SiO2 ratios in stirred suspensions in more or less concentrated soda solutions. The stoichiometry and spectroscopic characteristics of samples have been studied by FTIR, 27A1 and 29Si MAS NMR spectroscopies. The structural changes induced by substitutions have been discussed on the basis of the dreiketten structure of the tobermorite silicate chains.
Chemical transformations of a crystalline coordination polymer: a multi-stage solid–vapour reaction manifold
2013
In its crystal structure the one-dimensional coordination polymer [Ag4(O2C(CF2)2CF3)4(TMP)3]n (1) (TMP = 2,3,5,6-tetramethylpyrazine) adopts a zig-zag arrangement in which pairs of silver(I) centres bridged by two fluorocarboxylate ligands are linked alternately via one or two neutral TMP ligands. This material can reversibly absorb/desorb small alcohols (ROH) in single-crystal-to-single-crystal transformations, despite the lack of porosity in the crystals, to yield a related material of formula [Ag4(O2C(CF2)2CF3)4(TMP)3(ROH)2]n (1-ROH). The absorption process includes coordination of the alcohol to silver(I) centres and, in the process, insertion of the alcohol into one-quarter of the Ag–O…
Synthesis and characterization of the [Ru(η5-C5Me4CF3)(CO)2]2 and Ru6(μ3-H)(η2-μ4-CO)2(μ-CO)(CO)12(η5-C5Me4CF3) complexes
1998
The reaction of Ru3(CO)12 with tetramethyltrifluoromethylcyclopentadiene at various ratios of the reagents was studied. Refluxing of Ru3(CO)12 with a sixfold excess of tetramethyltrifluoromethylcyclopentadiene in octane in an inert atmosphere gave a complex, which is, according to X-ray diffraction data, a dimer,trans-[Ru(η5-C5Me4CF3)(CO)2]2. The reaction under the same conditions but starting from Ru3(CO)12 and C5Me4CF3H in 2∶1 molar ratio gave a hexaruthenium cluster [Ru6(μ3-H)(η2-μ4-CO)2(μ-CO)(Co)12(η5-C5Me4CF2)], which was characterized by IR as well as1H,13C, and19F NMR spectroscopy. According to X-ray diffraction data, an Ru4 tetrahedron, in which two edges are bound by additional “br…
Innenrücktitelbild: N ‐Annulated Perylene Bisimides to Bias the Differentiation of Metastable Supramolecular Assemblies into J‐ and H‐Aggregates (Ang…
2020
Endor Determined Structure and Conformation of Spin-Labeled Methyl L-Phenylalanate in Frozen Solutions
1990
The conformation of L-phenylalanine and methyl L-phenylalanate acylated at the amino nitrogen position with the nitroxyl spin-label 2,2,5,5-tetramethyl- l-oxypyrroline-3-carboxylic acid has been determined by ENDOR spectroscopy and computer based molecular modeling. ENDOR spectra of spin-labeled L- phenylalanine and the corresponding methyl ester of L-phenylalanine and of their 8-fluoro and £-fluoro derivatives in perdeuterated methanol or chloroform/toluene exhibited well resolved resonance absorptions from protons and fluorines of the amino acid moiety. From the analysis of the dependence of the ENDOR spectra on Hq, we have identified principal hyperfine coupling (hfc) components of each …
Syntheses, crystal structures and magnetic properties of one- and two-dimensional pap-containing copper(II) complexes (pap = pyrazino[2,3- f ][4,7]…
2001
Three polynuclear complexes containing copper(II) and pyrazino[2,3-f][4,7]phenanthroline (pap) as the basic building blocks have been prepared [Cu2(pap)(H2O)2(NO3)3]n[NO3]n1, [Cu4(pap)4Cl7]nCln·15nH2O 2, and [Cu4(pap)4(H2O)4(C4O4)2]n[C4O4]n[NO3]2n·12nH2O 3, and their crystal structures and variable-temperature magnetic susceptibilities determined. Compound 1 is a single stranded zigzag chain where pap and nitrate alternate as bridges between the copper atoms. The copper coordination geometry is to a first approximation distorted square pyramidal, but with an additional semi-coordinated oxygen from non-bridging nitrate groups. The bridging nitrate coordinates in the apical position to both c…
A resorcinol derived calix[5]arene with C5-symmetry
1994
Abstract Condensation of 2,4-dihydroxy-3-hydroxymethyl benzophenone (4) in dioxane/H2SO4 gave the cyclic pentamer 5, a calix[5]arene with regular incorporation of the resorcinol units via their 2- and 6-positions. The structure follows from the 1H NMR and mass spectra and was further confirmed by single crystal X-ray analysis. Dynamic NMR in C2D2Cl4 gave a surprisingly high barrier of ΔG‡ = 17.3 kcal/mol for the cone-to-cone ring inversion.
Synthesis and photodimerisation of tetrabenzo[ab,f,jk,o][18]annulenes
1999
Abstract The tetrabenzo[ab,f,jk,o][18]annulenes 7a,b, generated in a 5-step synthesis, show photodimerisation and -oligomerisation reactions in the solid state and in solution. The state of aggregation determines the reaction route. Whereas the cyclodimer 8a has a simple cyclobutane structure, the dimer 8b is a highly symmetrical cyclophane.