Fig. 5: ACID plots. | Nature Chemistry

Fig. 5: ACID plots.

From: Rupturing aromaticity by periphery overcrowding

Fig. 5

The DFT-optimized geometries (B3LYP(GD3BJ)/6-31G(d)/CH2Cl2) of 1–3 and 4-TP overlaid with the ACID isosurfaces (isovalue = 0.01) for their respective π-orbitals (see Supplementary Section 6.8 for orbital numbers). The red-headed arrows demonstrate clockwise current density vectors for the seven-membered rings (see the magnified areas), which are indicative of aromatic electron delocalization.

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