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  • 1
    Electronic Resource
    Electronic Resource
    1H NMR spectra of a series of disperse azo dyes (1991)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 29 (1991), S. 747-748 
    Details
    ISSN: 0749-1581
    Keywords: 1H NMR ; Disperse azo dyes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1H NMR spectra of a series of disperse monoazo dyes in solution are reported and analysed in terms of electronic effects of the substituents, rotational isomerism and hydrogen bonding.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260290721
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  • 2
    Electronic Resource
    Electronic Resource
    Prediction of the carbon-13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents (1991)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 29 (1991), S. 830-833 
    Details
    ISSN: 0749-1581
    Keywords: Increment scheme ; Polysubstituted benzenes ; Methylbenzenes ; Ethylbenzenes ; Isopropylbenzenes ; Trifluoromethylbenzenes ; Fluorobenzenes ; Chlorobenzenes ; Bromobenzenes ; Carboxybenzenes ; Substituent interactions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new incremental scheme for the calculation of the 13C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C6XnH6-n where X=CH3, C2H5, i-C3H7, CF3, F, Cl, Br, COOH. Owing to the use of only two-particle increments the procedure is simple enough to be carried out on hand calculators, and gives complete agreement with experimental values within a few tenths of a ppm in all cases compared (76 compounds). The 13C NMR chemical shift was predicted for hexaethylbenzene with a good fit to the experiment value, and also for 20 unmeasured compounds. The present scheme can be used as an algorithm in structure-searching programs for personal computers, and in data-based systems.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260290814
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  • 3
    Electronic Resource
    Electronic Resource
    Application of the topological analysis of 13C chemical shifts to the elucidation of the electronic and steric features of polyoxygenated benzenes with different substituents. Simulation of the 13C NMR spectra (1992)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 30 (1992), S. 1203-1211 
    Details
    ISSN: 0749-1581
    Keywords: 13C chemical shifts ; Electronic and steric properties ; Incremental scheme ; Polyoxygenated benzenes ; Phenols ; Catechols ; Anisoles ; Phenyl ethers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A novel topological method was developed for the analysis of 13C chemical shifts in polyoxygenated benzenes, C6H6-n(OY)n, where Y = H, Me and Ph. Carbon chemical shifts were described with individual and collective increments for oxygen itself and for oxygen substituents. The oxygens themselves have only one two-particle increment (1,4-dioxy interaction) in addition to the individual positional increments (ipso, ortho, meta, para). The 1,2-dioxy interaction exerts no influence on any ring carbon chemical shifts, and thus the 1,2-di-ortho-subgraphs were connected with the steric properties of the oxygen substituents. The results are in agreement with molecular mechanics calculations and NMR data in the solid state. Hydrogen bonding with specific solvents deshielded the ipso and ortho carbons by about 1.5 ppm. This predictive set completely described the 13C NMR spectra of all the polyoxygenated benzenes studied within the experimental accuracy (RRMS = 0.6 ppm). The incremental scheme will be predictive and useful for PC programming.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260301209
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