Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine

On the basis of the nucleus‐independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4‐diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from σ and π bonds by the natural chemical shielding–natural bond orbital (NCS–NBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity. Isochemical shielding surfaces are used to visualize the anisotropic effects of borazine and planar 1,3,2,4‐diazadiboretidine (see picture), which are quantitatively calculated on the basis of the nucleus‐independent chemical shift (NICS) concept.