. 2021 Nov 21;9(3):2102141. doi: 10.1002/advs.202102141

Table 1.

Calculated dipole moments of various hosts and photophysical properties of 1PCTrz‐doped host films

Host	μ _GS ^a) [D]	μ _ES ^b) [D]	μ _ES ^exp ^c) [D]	λ _PL ^d) [nm]	FWHM ^e) [nm]	Quantum Yield [%]			τ _PF ^f) [ns]	τ _DF ^g) [µs]	k _rISC ^h) [×10⁵ s⁻¹]
						Delayed	Prompt	Total
mCBP	0.8	1.5	4.3	457	80	23.8	39.9	63.7	11.3	18.8	0.85
mCBP‐CN	3.2	14.9	14.8	458	79	10.9	52.0	62.9	10.9	10.3	1.12
H1	3.7	9.1	14.4	467	87	54.0	18.8	72.8	12.6	27.2	1.43
H2	7.3	12.0	19.0	470	87	37.9	37.0	74.9	11.9	15.0	1.35
H3	4.5	9.2	14.2	469	88	54.4	25.7	80.1	12.7	24.2	1.29
H4	7.5	10.3	17.1	466	88	47.3	32.0	79.3	11.7	20.7	1.19
DPEPO	7.9	1.9	–	471	88	46.5	32.5	79.0	14.0	13.3	1.82

^{^a)}

μ _GS;

^{^b)}

μ _ES: Ground‐state dipole moment and excited‐state dipole moment obtained from the density functional theory (DFT) calculations at the B3LYP/def2‐SVP level through the use of the TURBOMOLE 7.5 program suite. The excited‐state dipole moments were calculated at the spin‐component‐scaled (SCS)‐CC2 level of the second‐order approximate coupled‐cluster singles and doubles (CC2) calculations with the first‐excited singlet state geometries which are optimized by the TD‐B3LYP level without any symmetry constraints. The resolution‐of‐the‐identity approximation was used in all calculations. See Experimental Section for details;

^{^c)}

μ _ES ^exp: The excited‐state dipole moment obtained by using the Lippert–Mataga method;

^{^d)}

λ _PL: Peak wavelength of the PL peak;

^{^e)}

FWHM: Full‐width at half maximum;

^{^f)}

τ _PF: Prompt fluorescence lifetime;

^{^g)}

τ _DF: Delayed fluorescence lifetime;

^{^h)}

k _rISC: Rate constant of reverse intersystem crossing.