Theoretical investigation on a series of Pt(Ⅱ) complexes to evaluate the influence of diphenylamine group on the optical properties and their potential applications in PhOLEDs. The effect of different substituent positions (1a-1c) on the electronic structures and optical properties were fully explored by compared with the experimental synthesized complex 1. The functionalized diphenylamine moiety can tune the geometrical structures, frontier molecular orbitals, absorption and emission spectra, radative rate (k_r), possbile nonradative process T₁(³MLCT/π→π*)→TS(d-d)→³MC(d-d) →MECP(d-d), charge injection and transfer properties. The findings could help to understand the influnece of dipenylamine group and design high efficient red guest emitters in PhOLEDs.

对一系列Pt（Ⅱ）配合物进行理论研究，以评价二苯胺基对光学性质的影响及其在PhOLED中的潜在应用。通过与实验合成配合物1的比较，充分探索了不同取代基（1a-1c）对电子结构和光学性质的影响。官能化的二苯胺部分可以调节几何结构，前沿分子轨道，吸收和发射光谱，辐射速率（k _r），可能的非辐射过程T ₁（³ MLCT /π→π*）→TS（dd）→ ³MC（dd）→MECP（dd），电荷注入和传输特性。这些发现可能有助于理解二烯基胺基团的影响，并设计PhOLED中的高效红色客体发射体。