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

• Autorzy: Jackowski K. , Leś A. , Dąmbska A. , Adamowicz L.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

magnetic shielding constant; NMR; substituent effect; benzene derivative; chemical shift

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1624--1629
• Opis fizyczny: Bibliogr. 19 poz., tab., wykr.

Twórcy

autor

Jackowski K.

autor

Leś A.

autor

Dąmbska A.

autor

Adamowicz L.

• Department of Chemistry The University of Warsaw ul. Pasteura 1 02-093 Warszawa Poland