Table 1. Most Probable Donor (D) or Acceptor (A) Fragments for Localization of Electronic Orbitals in the Molecular Systems BDP-Is, BDP-Pyr, B2-Is, and B2-Pyr.

	fragment
orbitals	BDP-Is	BDP-Pyr	B2-Is	B2-Pyr
HOMO–5	A	A	A	A
HOMO–4	A	A	A	A
HOMO–3	A	A	A	A
HOMO–2	A	A	A	A
HOMO–1	D	D	D	D
HOMO	D	D	D	D
LUMO	A	A	A	A
LUMO+1	A	A	A	A
LUMO+2	A	A	A	D
LUMO+3	D	D	D	A
LUMO+4	A	A	A	A
LUMO+5	A	A	A	A