Table 5.

Calculated SOCME (cm⁻¹), transition dipole moments (TDM, a.u.), and phosphorescence emission rate (k_p, s⁻¹) of 1–3 based on optimized triplet excited states geometries at the ωB97X-D3/def2-TZVP(-f) level of theory

	SOCME (cm−1)		TDM (a. u.)		kP (s−1)
	T1 → S0	Tna → S0	T1 → S0	Tna → S0	T1 → S0	Tna → S0
1	0.94	32.61	1.8439*10−4	2.8084*10−3	2.86	9.69 *102
2	1.20	26.09	3.1097*10−4	7.6159*10−3	1.06 *101	9.28 *103
3	0.52	36.05	4.1461*10−4	3.1489*10−3	1.76 *101	1.35 *103

^an = 2 for compound 1 and 2, and n = 3 for compound 3.