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  • Theoretical, Physical and Computational Chemistry  (2)
  • 1,3-Dipolar cycloaddition  (1)
  • Computer graphics  (1)
  • 1
    Electronic Resource
    Electronic Resource
    The benzene ring as a dipolarophile: Reactions of monosubstituted benzenes with tetracyanoethylene oxide (1992)
    Springer
    Monatshefte für Chemie 123 (1992), S. 99-104 
    Details
    ISSN: 1434-4475
    Keywords: Benzene derivatives ; Tetracyanoethylene oxide ; 1,3-Dipolar cycloaddition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wurden die Reaktionen von Tetracyanoethylenoxid mit Toluol, Chlorbenzol, Fluorbenzol, Anisol und Nitrobenzol untersucht. Toluol und die Halogenbenzole ergaben Mischungen von Monoaddukten, Anisol ergabp-Methoxyphenylmalononitril und sein Dimer, Nitrobenzol zeigte keine Reaktion. Diese Resultate werden mit Hilfe eines qualitativen Orbitalmodells diskutiert. Die Analyse einiger Monoaddukte erfolgte mittels1H-NMR-Analyse.
    Notes: Summary The reaction of tetracyanoethylene oxide on one hand and toluene, chlorobenzene, fluorobenzene, anisole, and nitrobenzene, on the other, has been studied. Toluene and the halogenobenzenes yield mixtures of monoadducts, anisole yieldp-methoxyphenylmalononitrile and its dimer and nitrobenzene does not react. These results are discussed with the help of a qualitative orbital model.1H-NMR analysis of some monoadducts has been carried out.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01045302
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Energy calculations and computer modeling of chromatographic separations on microcrystalline cellulose triacetate (1989)
    Springer
    Chromatographia 27 (1989), S. 77-81 
    Details
    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Microcrystalline cellulose triacetate ; Molecular modeling ; Computer graphics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Molecular modeling and energy calculations have been used to study the chromatographic separation of aromatic compounds on microcrystalline cellubose triacetate. A linear relationship has been found between the logarithms of the capacity factors and the energy values of the interaction of these compounds with this stationary phase. The interaction energies have been calculated for two different spatial dispositions of the solutes in relation to the sorbent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02290410
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Host-guest chemistry. The structure and proton disorder of the three-component crystal formed by 3(5)-methyl-4-nitropyrazole, (R, R)-(-)-trans-4,5-bis (hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane and toluene (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 611-618 
    Details
    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The crystal structure at 200 K of the complex formed by the optically active host (R,R)-(-)-trans-4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane (2) and 4-nitro-5-methylpyrazole (1b) and toluene as guests was determined by x-ray analysis. Although only the NH protons corresponding to tautomer 1b were found in the structure, some anomalies in the bond angles involving the nitrogen atoms of the pyrazole ring suggested the presence of about 25% of a structure containing the 3-methyl-4-nitropyrazole tautomer (1a). This hypothesis was confirmed by 13C cross polarization magic angle spinning NMR spectroscopy.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Structure of 3-nitropyrazole in solution and in the solid state (1997)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 10 (1997), S. 637-645 
    Details
    ISSN: 0894-3230
    Keywords: 3-nitropyrazole ; structure ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: ---The molecular and crystal structure of 3-nitropyrazole was determined by X-ray analysis. The triclinic unit cell contains 12 molecules which form four hydrogen-bonded (N - H···N) trimers. Each trimer comprises of pseudo-ring in a flattened envelope distorted towards a chair conformation. The crystal packing consists of layers formed by centrosymmetric related trimers joined through C - H···O interactions. Ab initio calculations were performed on 3(5)-nitro- and 4-nitropyrazole and their corresponding protonated forms up to the MP2/6-31G** level of theory. The origin of the difference in aqueous basicities between both nitropyrazoles is discussed. © 1997 John Wiley & Sons, Ltd.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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