. 2023 Dec 18;2(1):28–39. doi: 10.1021/prechem.3c00097

Table 1. Summary of Optical and Electrochemical Properties of NBN-Doped Helicenes.

sample	λ^abs (nm)^a	λ_max^em (nm)^a	υ_a – υ_f (cm^–1)^a	fwhm (nm)^a	RMSD (Å)^b	PLQY (%)^a	t (ns)^a	E_HOMO (eV)^c	E_gap^opt (eV)^d	ΔE_cal-H/L (eV)^e
BN-[5]H	447	461	679	25	0.064	45	6.5	–5.41	2.74	3.50
BN-[6]H	456	467	516	23	0.042	55	5.3	–5.43	2.69	3.42
BN-[7]H	460	494	1496	43	0.139	37	5.0	–5.39	2.61	3.35
E[6]H	483	507	980	35	0.106	49	6.0	–5.38	2.51	3.22
E[4]H	496	516	516	28	0.086	47	5.1	–5.43	2.45	3.15

Measured in a toluene solution (∼1 × 10^–5 M) and determined using the absolute quantum yield method.

Calculated at the (TD)B3LYP/6-31G(d) level.

Estimated by the onset of the oxidation peaks in dichloromethane and calculated according to E_HOMO = −(4.8 + E_onset^ox) eV.

Estimated by the intersection of absorption and emission band.

Calculated at the B3LYP-D3BJ/Def2-TZVP (solvent toluene, PCM model) level.