A Theoretical Investigation on Pt(II) Complexes Consisting of 4-phenyl-1,2,3-triazole With Variant Linker Groups: Electronic Structures, Spectral Characters and Luminescence Mechanism

Abstract

Square planar Pt(II) complexes are promising candidates for use as luminophores in organic light-emitting diodes (OLEDs). Recently, Wang et al. reported their findings on Pt(II) complexes that incorporate 4-phenyl-1,2,3-triazole with various linker groups (O, CH₂, C═O). These compounds exhibit different spectral characteristics and distinct quantum yields (Φp). In this work, a theoretical investigation of related Pt(II) complexes is presented utilizing density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. This research encompasses the study of geometric structure, electronic structure, spectral analysis, and luminescence mechanisms. Various wavefunction analysis techniques are employed, including frontier orbital analysis, charge decomposition analysis, excited state analysis, and reorganization energy calculations, etc. This study elucidates the effects of linker groups and systematically addresses the relationships between the structure and optical properties of platinum (Pt) complexes. This research provides deeper insights into the structure of Pt(II) complexes and paves the way for the design of novel phosphorescent emitters.