Table 1 Molecular symmetry, HOMO–LUMO energy gaps, and the isotropic and anisotropic values of magnetic susceptibility for the studied planar boranes and hydrocarbons
From: Aromatic Borozene
Structure | Symmetry | HOMO–LUMO gap (eV) | Magnetic susceptibility (cgs-ppm) | |
---|---|---|---|---|
Isotropy | Anisotropy | |||
B12 | C 3v | 3.73 | −105.4 | −192.9 |
B12 | D 3h | 3.58 | −107.6 | −213.6 |
B12H6 | D 3h | 3.67 | −92.0 | −208.2 |
B22H8 | D 2h | 2.38 | −147.9 | −294.3 |
B60H12 | D 6h | 1.30 | −286.5 | −454.7 |
C6H6 | D 6h | 6.86 | −53.0 | −67.5 |
C10H8 | D 2h | 4.93 | −90.4 | −128.5 |
C24H12 | D 6h | 4.13 | −251.1 | −474.5 |