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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Journal of chemical crystallography 29 (1999), S. 931-942 
    ISSN: 1572-8854
    Keywords: 2-triarylphosphineimino-1,2,3-triazoles ; 2-triarylphosphanylideneamino-1,2,3-triazoles ; 2-amino-1,2,3-triazoles ; vicinal diazide reactions ; X-ray structures ; benzoquinone ; naphthoquinon ; 2,3,5,6-tetrachlorobenzoquinone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The syntheses and structure of 2-triarylphosphoranimine-1,2,3-triazole derivatives from vicinal diazides have been investigated. Compounds derived from dichloronapththoquinone, 2,3-dichloro-5,6-dimethylbenzoquinone, and 2,3,5,6-tetrachlorobenzoquinone are included. X-ray structures, NMR, IR, UV, and cyclic voltammetry data are reported. Compound 2 crystallizes in space group $$P\bar 1$$ with a = 12.31(1), b = 12.469(3), c = 10.088(3) Å, α = 97.19(3), β = 103.79(6), γ = 101.84(4)°, and D calc = 1.466 g/cm for Z = 2. Compound 4 crystallizes in space group P21/c with a = 9.044(2), b = 10.882(2), c = 19.110(4) Å, β = 99.06(2)°, and D calc = 1.324 g/cm for Z = 2. Compound 6 crystallizes in space group P21/a with a = 8.85(1), b = 14.841(8), c = 11.372(8) Å, β = 107.19(3)°, and D calc = 1.397 g/cm for Z = 4. Compound 11 crystallizes in space group P21/n with a = 8.823(3), b = 16.501(6), c = 16.221(3) Å, β = 103.58(2)°, and D calc = 1.309 g/cm for Z = 4. Compound 12 crystallizes in space group $$P\bar 1$$ with a = 11.606(8), b = 11.671(5), c = 10.734(3) Å, α = 101.62(3), β = 93.70(4), γ = 64.33(4)°, and D calc = 1.438 g/cm for Z = 2. Compound 13 crystallizes in space group C2/c with a = 13.337(7), b = 9.217(6), c = 24.78(1) Å, β = 102.85(5)°, and D calc = 1.478 g/cm for Z = 8.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1572-8854
    Keywords: Diels-Alder adduct ; molecular mechanics ; MOPAC ; bond asymmetry ; ring conformations ; absorption errors
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In the solid state the 2∶1 Diels-Alder adduct between spiro[4.2]hepta-1,3-diene and p-benzoquinone has a planar cyclohexadione ring with a center of symmetry. Both planar and boat conformations have been observed in similar systems, and the relative stability of the two conformers is of interest. The adduct in the gas phase should contain a mirror plane perpendicular to the cyclohexadione ring; however, a data set collected on a crystal in a capillary resulted in a structure where some bond lengths related by this mirror plane differed by more than 4σ in the solid state. Molecular mechanics, MOPAC, and the Cambridge Structural Data Base were used to investigate the factors influencing the conformation of the cyclohexadione ring and the asymmetry across the noncrystallographic mirror plane. The energy differences between the planar and nonplanar ring system is small, and the conformation is determined by crystal packing. No reason for the bond length asymmetry could be found, and a recollection of data on a crystal exposed to the environment led to a structure with statistically equivalent bond lengths.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of chemical crystallography 25 (1995), S. 107-116 
    ISSN: 1572-8854
    Keywords: Pyramidalized C(sp2) atoms ; molecular mechanics ; MOPAC ; geometry optimization ; molecular modeling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Syn- andanti-isomers of substituted tetracyclo[6.2.2.23.6.12.7]tetradeca-2(7)-ene have been synthesized. In thesyn-isomers steric interactions between cyclopropane hydrogen atoms lead to a pyramidalization of the C(sp2) atoms of the central double bond. The parameters from three crystal structures are compared with geometry optimized structures using PCWIN, MM3, and MOPAC. Plots of X-ray distances versus theoretically optimized distances give correlation coefficients between 0.91 and 0.97. Analysis of the discrepancies suggest modifications in some molecular mechanics parameters are needed to model the solid state structures.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 25 (1987), S. 975-980 
    ISSN: 0749-1581
    Keywords: 1H NMR ; 13C NMR ; Zearalenone α-zearalenol ; β-zearalenol ; Conformation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The carbon and proton spectra for zearalenone and its two C-6′ alcohol derivatives have been assigned using 2D techniques along with NOE difference spectra and the LIS of the dimethoxy derivative of the β-alcohol. Low temperature and relaxation time studies on the latter compound support the existence of only one solution conformer for each molecule. Molecular mechanics calculations for each molecule predict the existence of several low energy conformers which differ in energy by less than 3 kcal/mol; however, barriers to conformational interchange could not be estimated. Partial analysis of the proton spectra allows a comparison of the NMR parameters with the MM derived conformations and with x-ray structural data. The solution conformations of zearalenone and α-zearalenol are closely related to the solid state conformations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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