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  • Melaminium dinitramide and melaminium nitrate  (1)
  • cis-[PtCl2(PPh2nPr)(BzS{O}Bz)]  (1)
  • computational studies  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Energetic materials: The preparation and structural characterization of melaminium dinitramide and melaminium nitrate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 45-55 
    Details
    ISSN: 1572-8854
    Keywords: Melaminium dinitramide and melaminium nitrate ; melaminium salts ; dinitramide salt ; hydrogen bonding ; X-ray structure ; energetic materials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two energetic salts of the melaminium cation have been prepared and structurally characterized from room temperature X-ray single crystal diffraction data. Melaminium dinitramide (I), triclinic, P1¯, a = 6.6861(11), b = 6.9638(16), c = 10.447(2) Å , α = 99.07(3), β = 98.30(3), γ = 108.50(3)°, V = 445.6(2) Å3, and Z = 2. Melaminium nitrate (II), monoclinic, P21/c, a = 3.5789(7), b = 20.466(4), c = 10.060(2) Å, β = 94.01(2)°, V = 735.0(3) Å3, and Z = 4. The crystal structures of both salts show distinct monoprotonated melaminium cations and dinitramide- or nitrate anions, respectively. Efficient packing in the solid state is achieved by extensive hydrogen bonding between two-dimensional zigzag ribbons of the melaminium cations and the respective anions resulting in high densities of the solid state structures of 1.74 (I) and 1.71 g/cm3 (II).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009519230690
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  • 2
    Electronic Resource
    Electronic Resource
    2-Phenylglycerol: crystal structure and conformational considerations pertaining to formation of its related oxetane (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 83-90 
    Details
    ISSN: 1572-8854
    Keywords: 2-phenylglycerol ; x-ray structure ; computational studies ; conformations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-Phenylglycerol has been crystallized, structurally characterized, and its related conformations considered by ab initio calculations at the HF/6-31G* level. C9H12O3. $$ \frac{1}{2} $$ H2O, P21,a = 5.8786(1), b = 28.6605(7), c = 10.5553(3) Å, β = 90.187 (1)° at 100(1) K, Z = 8, R = 0.0424 for 5913 unique observed reflections. The asymmetric unit contains four molecules of the title compound and two molecules of water. The structures are characterized by extensive intermolecular hydrogen bonds. The packing is dominated by a hydrophilic hydrogen bonded layer with the hydrophobic phenyl rings forming a herringbone packed intermediate layer. Computational studies suggest that an increase in energy of about 13 kcal/mol can provide for significant conformational flexibility, including the traversal of an orientation that is appropriately aligned with the reaction trajectory needed for closure to the oxetane. Progression along this reaction coordinate, however, will probably require at least another 15 kcal/mol in the gas phase in order to bring the two SN2 species into a proximity which approaches that of the oxetane's C-O bond distance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009558410259
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  • 3
    Electronic Resource
    Electronic Resource
    Studies of cis-[PtCl2(PPh2nPr) (BzS{O}Bz)] by solid-state CP/MAS 31P NMR spectroscopy, single-crystal X-ray diffraction and X-ray powder diffraction: Investigation of a question concerning polymorphism versus space group ambiguity (1993)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 31 (1993), S. 435-438 
    Details
    ISSN: 0749-1581
    Keywords: Solid-state CP/MAS 31P NMR ; Single-crystal x-ray diffraction ; X-ray powder diffraction ; cis-[PtCl2(PPh2nPr)(BzS{O}Bz)] ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 31P CP/MAS NMR spectrum of cis-[PtCl2(PPh2 nPr)(BzS{O}Bz)] was found to exhibit two central resonances with appropriate couplings to 195Pt, despite the fact that a single-crystal x-ray diffraction study indicated that the complex crystallized in the monoclinic space group P21/n with Z = 4, i.e. that there is only a single crystallographically unique phosphorus atom. The possibility that the 21 screw axis was absent (i.e. that the space group was actually Pn) was examined by a reinvestigation of the original x-ray data, but no definitive evidence for the alternative space group could be obtained. An examination of a bulk sample of cis- [PtCl2(PPh2nPr)(BzS{O}Bz)] by x-ray powder diffraction and comparison of the results with data from the single-crystal x-ray diffraction experiment revealed that the crystal selected for diffraction studies was a different polymorph from the bulk of the sample which was used for the 31P CP/MAS NMR measurements. X-ray powder diffraction is thus shown to provide a valuable bridge between solid-state CP/MAS NMR measurements and single-crystal x-ray diffraction data.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260310503
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