GIAO-CHF AND EXPERIMENTAL-STUDY OF THE SUBSTITUENT EFFECTS ON C-13 MAGNETIC SHIELDING IN BENZENE-DERIVATIVES

Authors
JACKOWSKI K LES A DAMBSKA A ADAMOWICZ L
Citation
K. Jackowski et al., GIAO-CHF AND EXPERIMENTAL-STUDY OF THE SUBSTITUENT EFFECTS ON C-13 MAGNETIC SHIELDING IN BENZENE-DERIVATIVES, Polish Journal of Chemistry, 72(7), 1998, pp. 1624-1629
Citations number
19
Categorie Soggetti
Chemistry
Journal title
Polish Journal of Chemistry → ACNP
ISSN journal
01375083
Volume
72
Issue
7
Year of publication
1998
Supplement
S
Pages
1624 - 1629
Database
ISI
SICI code
0137-5083(1998)72:7<1624:GAEOTS>2.0.ZU;2-C
Abstract
Ab initio calculations of the C-13 Shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 1 4 monosubstituted derivatives. The theoretical substituent effects wer e compared with our experimental data which were measured in cyclohexa ne solutions and extrapolated to infinite dilution. Satisfactory corre lations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.