The optimized structures (6-31G(d,p)/B3LYP) 8–13, energies and contours for the HOMOs and LUMOs with the contributions to their creation for compounds 8–11 (pyrene/heteroaryl) and 12–13 (pyrene/pyridyl/triazolyl).

	Top view	Side view	HOMO	LUMO	ΔE [eV]
8					3.43
			−5.27	−1.84
			80/20	84/16
9					3.45
			−5.28	−1.83
			81/19	85/15
10					3.45
			−5.32	−1.87
			86/14	79/21
11					3.49
			−5.35	−1.86
			87/13	80/20
12					3.19
			5.23	−2.04
			75/9/16	74/14/12
13					3.19
			−5.21	−2.02
			75/10/15	74/15/11