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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

  1. For comparison, we have also included our results for B12with enforced planarity (D3h) and the fully relaxed structure (C3v)

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