The exchange coupling (J) and magnetic dipole (D) interactions of thermally activated delayed fluorescence copper(I) thiolate complex have been investigated by employing computational chemistry methods. The situation of strict orthogonality of the "hole”–“electron" orbitals with the overlap integral 〈ϕ_175α|ϕ_175β〉 = 0 leads to small J and excessive triplet T₁ population, and is unfavorable to the formation of singlet S₁ state via the exchange coupling induced reverse intersystem crossing in the triplet state T₁. In magnetic dipole interactions, the mutually perpendicular orbitals provides a significant one-center heavy atomic contribution to the SOC, 〈¹φ|h_y^SO|³φ〉 = -41.76 and 〈¹φ|h_z^SO|³φ〉 = −63.14 cm⁻¹, which will enhance the probability of intersystem crossing from the T₁ to S₁, but system needs to overcome a large intersystem crossing barrier height of 11.05 kcal/mol relative to that of the T₁ state at the CAM-B3LYP/def2-TZVP(-f) level. Under magnetic field limit, S₁−T₀, S₁−T₊₁, and S₁−T_-1 mixing are all inefficient because the large energy gap between T₁ and S₁, |2J| » gβB prohibits significant mixing in the triplet state T₁, but for the S₁/T₁ crossing point, the S₁−T_-1 energy gap is comparable to that of the S₁−T₀ energy gap, allowing for mixing of S₁ with T_-1 and T₀, |T_z〉 = 56%|1, 0〉 + 20%|1, −1〉 + 16%|0, 0〉.

采用计算化学方法研究了热活化的延迟荧光硫醇铜（I）配合物的交换偶合（J）和磁偶极（D）相互作用。的“洞”的严格正交性的情况-与重叠积分<“电子”轨道φ _175α | φ _175β > = 0导致小J和过度三重Ť ₁人口，并且不利于形成单峰小号₁通过交换状态耦合感应反向系间窜越的三重态T ₁。在磁偶极子相互作用，在相互垂直的轨道提供给SOC一个显著一个中心重原子贡献，< ^1个φ | ^ h _ÿ ^SO | ³ φ > = -41.76和< ^1个φ | h _z ^SO | ³ φ > = -63.14厘米^-1，这将提高系间窜越的概率从T ₁至S ₁，但系统的需求，以克服11.05大间跨越势垒高度千卡/摩尔相对于T形₁状态在CAM-B3LYP / def2-TZVP（-f）级别上。在磁场极限下，S ₁-T ₀，S ₁ -T ₊₁和S ₁ -T _-1混合均无效，因为T ₁与S ₁之间的能隙较大，| 2 J |。» gβB禁止在三重态T _1中进行显着混合，但对于S ₁ / T ₁交叉点，S ₁ -T _-1的能隙与S ₁ -T _0的能隙相当，从而允许混合具有T _-1和T _0的| S ₁，| T _z〉 = 56％| 1，0〉 + 20％| 1，-1〉 + 16％| 0，0〉。