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

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

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1624-1629

Ab initio calculations of the (13)C 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 metal position.