E. Kolehmainen, J. Koivisto, V. Nikiforov
Oct 1, 1999
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Journal
Magnetic Resonance in Chemistry
Abstract
1H and 13C NMR spectra for seven chlorinated dibenzothiophenes (DBTs) were measured. Complete 1H and 13C NMR chemical shift assignments for 2,8‐ and 3,7‐dichloro‐ and 2,3,6,8‐, 2,3,7,8‐ and 2,4,6,8‐tetrachloro congeners are based on z‐gradient selected inverse (proton detected) two‐dimensional heteronuclear chemical shift correlation experiments, 1H,13C HMQC and HMBC. For 1,2,3,4,6,7,8‐heptachloro‐DBT and octachloro‐DBT, where polarization transfer techniques from proton to (all) carbons are not possible, the 13C NMR chemical shift assignments are based on theoretical calculations using ab initio MO and DFT/GIAO methods at the HF/6–311G* and BPW91/6–311G* levels. The observed HMBC correlations for the heptachloro congener are in good agreement with a theoretically predicted shift order, providing evidence for the reliability of the theoretical method. Copyright © 1999 John Wiley & Sons, Ltd.