Table 7.

HOMO coefficients and charge densities for the selected atoms in the precursors 8a–f obtained by DFT-B3LYP calculations.

Compound	8a		8b		8d
HOMO (a.u.)	−0.232		−0.229		−0.196
Atoms	N1	N2	N1	N2	N1	N2
HOMO coeff.	0.175	0.006	0.307	0.021	0.162	0.162
Charge density	−0.327	−0.320	−0.334	−0.331	−0.314	−0.314