A series of compounds possessing polyvalent iodine groups was prepared from onitroiodobenzene. Single crystal X-ray investigation revealed a strong interaction between iodine atom and one of the oxygen atoms of the nitro group. This interaction is strongest in trifluoroacetate of hydroxy(o-nitrophenyl)iodonium salt, which is formed from an iodosylarene and an acid being the first example of this new class of compounds. These compounds are also characterized by NMR-spectroscopy.

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ABSTRACT:1 H and 13 C NMR spectra for seven chlorinated dibenzothiophenes (DBTs) were measured. Complete 1 H and 13 C 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, 1 H, 13 C 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 13 C NMR chemical shift assignments are based on theoretical calculations using ab initio MO and DFT/GIAO methods at the HF/6-311GŁ and BPW91/6-311G Ł 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.

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