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Optica Publishing Group
  • Applied Spectroscopy
  • Vol. 45,
  • Issue 5,
  • pp. 849-859
  • (1991)

Correlation of Infrared and Nuclear Magnetic Resonance Data for Some Substituted Benzenes

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Abstract

Infrared (IR) and/or Nuclear Magnetic Resonance (NMR) carbon-13 data are presented for mono-substituted benzenes, acetophenones, benzaldehydes, benzophenones, benzoic acids, methyl and ethyl benzoates, and acetanilides. Correlations are developed between Taft σ<i><sub><i>R</i></sub></i><sup>•</sup> values for 3-<i>x</i> and 4-<i>x</i> atoms or groups versus δ<sup>13</sup>C-4 or vs. the out-of-plane hydrogen deformation modes I and II for mono-substituted benzenes. Correlations are also developed between Hammett σ values vs. δ<sup>13</sup>CN for 3-<i>x</i> and 4-<i>x</i>-benzonitriles. Correlations are also developed between Hammett σ values or Taft σ<sub><i>R</i></sub><sup>•</sup> values for <i>x</i> atom or group vs. δ<sup>13</sup>C-1 or νC=O for certain members of the above classes of compounds. Correlations are also noted between δ<sup>13</sup>C-1 and νC=O in certain classes of C=O-containing compounds.

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