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  • 1
    Electronic Resource
    Electronic Resource
    Prediction of 13C NMR chemical shifts in substituted naphthalenes (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 365-370 
    Details
    ISSN: 1432-2234
    Keywords: Key words:13C NMR of naphthalenes ; mathematical modeling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The prediction of the 13C NMR signals for derivatives of naphthalene has been investigated using mathematical modeling techniques. Two empirical multiple regression models which utilize the field, resonance, and Charton's steric parameters together with molar refractivity were developed, one for α- and the other for β-substituted naphthalene derivatives. In the α case the model had a correlation coefficient of observed versus predicted line positions of r = 0.973 with a standard deviation of 2.2 ppm while in the β case r = 0.979 with the standard deviation being 2.3 ppm. The database consisted of 3152 signals from 394 naphthalene derivatives. We also report the use of the Taft steric parameter in place of the Charton steric parameter in the above- mentioned prediction equations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050454
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  • 2
    Electronic Resource
    Electronic Resource
    The statistical generation of SCS values and interaction factors for the13C NMR spectra of arenes (1995)
    Springer
    Structural chemistry 6 (1995), S. 301-315 
    Details
    ISSN: 1572-9001
    Keywords: 13C NMR spectra of arenes ; SCS values ; interaction factors ; mathematical modeling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new methodology which statistically determines substituent chemical shifts (SCS) and interaction factors of adjacent groups for use in the3C NMR spectroscopy of arenes is described. From a data base of 15,255 signals we have computed several hundred of these“statistical” SCS values (SSCS values), and interaction factors for many common pairs of groups. Some interaction factors for 1,2,3-substitution are also reported. When these SSCS values and interaction factors are used to predict the signal position they are found to give a correlation coefficient of predicted verses observed values of 0.994 with a standard deviation of 1.5 ppm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02293124
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