Table 5.

Lowest excited states of 3,6-linked triarylborylcarbazole oligomers (N≤5).

N	Functional	Character	E(eV)	f	amplitudes	changes of Mulliken charges on backbone(ground → first excited)
1	B3LYP	charge transfer	2.993	0.14	97%, b-HOMO→s-LUMO	0.81 (−0.28→0.53)
	CAM-B3LYP	charge transfer	3.880	0.51	56%, b-HOMO→s-LUMO	0.27 (−0.28→−0.01)
	ωB97X	charge transfer	4.244	0.32	35%, b-HOMO→s-LUMO	0.13 (−0.28→−0.15)
2	B3LYP	charge transfer	2.767	0.37	96%, b-HOMO→s-LUMO	0.80 (−0.56→0.24)
	CAM-B3LYP	charge transfer	3.710	0.94	61%, b-HOMO→s-LUMO	0.38 (−0.56→−0.18)
	ωB97X	charge transfer	4.083	1.07	39%, b-HOMO→s-LUMO	0.19 (−0.55→−0.36)
3	B3LYP	charge transfer	2.678	0.23	96%, b-HOMO→s-LUMO	0.85 (−0.85→0.00)
	CAM-B3LYP	charge transfer	3.761	0.92	62%, b-HOMO→s-LUMO	0.46 (−0.84→−0.38)
	ωB97X	charge transfer	4.165	1.18	29%, b-HOMO→s-LUMO	0.21 (−0.83→-0.62)
4	B3LYP	charge transfer	2.644	0.27	95%, b-HOMO→s-LUMO	0.84 (−1.14→−0.30)
	CAM-B3LYP	charge transfer	3.750	0.96	58%, b-HOMO→s-LUMO	0.43 (−1.12→−0.69)
	ωB97X	charge transfer	4.162	1.16	27%, b-HOMO→s-LUMO	0.17 (−1.11→−0.94)
5	B3LYP	charge transfer	2.634	0.22	94%, b-HOMO→s-LUMO	0.85 (−1.39→−0.54)
	CAM-B3LYP	charge transfer	3.763	0.90	53%, b-HOMO→s-LUMO	0.42 (−1.38→−0.96)
	ωB97X	charge transfer	4.177	1.47	21%, b-HOMO→s-LUMO	0.15 (−1.38→−1.23)