Abstract
Tansition from 2,1,3-benzoselenadiazole (1) to its polyfluorinated derivatives (2–7) is accompanied by deshielding of the 77Se nucleus. The 77Se NMR chemical shifts are described in this case by the Dewar-Kelemen type of equation, but the dependence is of stochastic rather than deterministic character, as indicated by different signs of coefficients before the local and non- -local terms. ▪ where q is the π-eleotron charge of the given atom i and other atoms of the moleoule j; r ji, the distance between atoms j and i; the values obtained from MNDO calculations for thia-analogues of 1–7 were used (i = S, the moleoular geometry has been completely optimized).
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