Carbon-13 Nuclear Magnetic Resonance Spectra of Some Substituted Benzenes and Additivity of Substituent Effects on Carbon-13 Chemical Shifts

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  • Yamazaki Mitsuru
    Department of Syntheric Chemistry, Faculty of Engineering, Nagoya University
  • Usami Takao
    Department of Syntheric Chemistry, Faculty of Engineering, Nagoya University
  • Takeuchi Tsugio
    Department of Syntheric Chemistry, Faculty of Engineering, Nagoya University

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Other Title
  • 置換ベンゼン異性体の<SUP>13</SUP>C NMRスペクトルと化学シフトに対する置換基効果の加成性

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Description

Carbon-13 NMR speetra of 21 o-, m-, p-disubstituted benzenes and 12 polysubssitutgd benzenes have been measured in CDCl2 and d6-DMSO. The resonance lines were assigned on the basis of 1) the relative signal intenisity, 2) off-resonance decoupling technique, and 3) chemical shift of the homologous compounds.<BR>Precise values of 13C chemical shifts of substituted benzenes were determined as shown in Tables 1, 2, 4 and 5.<BR>The additivity of 13C chemical shifts of benzene ring carbons in substituted benzenes wgs examined.13C chemical shifts of o-, m- and p-disubstituted benzenes calculated from a simple additive rule were in good agreement with the observed values within 1 ppm. the modified additive rule was proposed for the calculation of 13C chemical shift of polysubstituted benzenes. By use of modified addittve rule, calculated chemical shift values of cresotic acids, polymethylsubstituted benzenes and polychlorosubstituted benzenes were in good areement with observed values with in 1 ppm.

Journal

  • NIPPON KAGAKU KAISHI

    NIPPON KAGAKU KAISHI 1973 (11), 2135-2141, 1973-11-10

    The Chemical Society of Japan

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