Table 2.

LUMO coefficients and charge densities for the selected atoms in 1 obtained by DFT-B3LYP calculations.

LUMO (a.u.)	−0.076
Atoms	C2	C4	C5	C6
LUMO coeff.	0.171	0.024	0.001	0.225
Charge density	0.249	0.199	0.309	−0.040