Crystal structure, 1 H and 13C NMR spectral studies of 1,2,4,5-oxadiazaborole derivatives

Substituent effects on 1H and 13C NMR chemical shifts of 5-substituted phenyl3-phenyl-4,5-dihydro-1,2,4,5-oxadiazaboroles (1a-r) were studied respectively.Single and duel substituent parameters were used for the correlation analysis ofsubstituent-induced chemical shifts with σ, F and R constants. The calculationshave shown the polar and resonance substituent effects on N-H proton and C=Ncarbon atoms. The ρ value was found positive for compounds (1a-r), which meansthat the substituent effect is normal. Additionally, crystal structure of compound(1i) was also studied. Density functional theory (DFT) calculations were carriedout to calculate the theoretical chemical shifts, bond distances and bond angles.

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