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Experimental 1H NMR (data from reference [27]) and computed proton chemical shifts for the central hydrogens in A) syn-IDBF (Hsyn: 5.60 ppm, expt.) and B) anti-IDBF (Hanti: 6.15 ppm, expt.). Computed NICS-XY-scans based on geometries optimized at the C) B3LYP and D) M11 levels. NICS-XY-scans for s-indacene using geometries optimized at the respective levels are included for comparison. Δr values indicate the difference between the two C–C bond lengths connected to C4/C8.
