GIAO-CHF and experimental study of the substituent effects on 13C magnetic shielding in benzene derivatives

K. Jackowski, A. Leś, A. Da̧mbska, L. Adamowicz

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Abstract

Ab initio calculations of the 13C shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 14 monosubstituted derivatives. The theoretical substituent effects were compared with our experimental data which were measured in cyclohexane solutions and extrapolated to infinite dilution. Satisfactory correlations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.

Original languageEnglish (US)
Pages (from-to)1624-1629
Number of pages6
JournalPolish Journal of Chemistry
Volume72
Issue number7 SUPPL.
StatePublished - Jul 1 1998

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Keywords

  • Benzene derivative
  • Chemical shift
  • Magnetic shielding constant
  • NMR
  • Substituent effect

ASJC Scopus subject areas

  • Chemistry(all)

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