Table 8. Summary of DFT Results (BP86/6-31++G**//BP86/6-31G**) and NPA - Charges (NBO7) of Selected Atoms in “Free” the Anions I–V (Figure 12).

	MO energies (eV)				natural population analysis charges (C)
compound	LUMO	HOMO	HOMO – 1	HOMO–LUMO gap	q(O)	q(B)	Δq = q(B) – q(O)
I	2.20	–1.01	–1.01	3.21	–0.96	1.08	2.06
II	1.71	–0.95	–1.39	2.67	–1.02	1.16	2.18
III	0.65	–0.63	–0.93	1.28	–0.92	1.08	2.00
IV	1.69	–0.57	–0.76	2.26	–1.07	1.15	2.22
V	1.85	–0.38	–1.80	2.23	–0.94	0.83	1.77