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

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_R• values for 3-x and 4-x atoms or groups versus δ¹³C-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^l3CN for 3-x- and 4-x-benzonitriles. Correlations are also developed between Hammett σ values or Taft σ_R• values for x atom or group vs. δ¹³C-1 or vC = O for certain members of the above classes of compounds. Correlations are also noted between δ¹³C-1 and vC = O in certain classes of C = O-containing compounds.