Abstract
A series of organoplatinum (II) complexes with different electron-donating substituents are designed and investigated using density functional theory (DFT) and time-dependent DFT approaches. By analyzing the ground and excited structures, absorption spectra, charge transport, and phosphorescence properties of five Pt(II) complexes, it is possible to forecast that [Pt(trpy)(CCAr′)]PF6 (Ar′ = 2,6-Me2C6H3) (complex 2c·PF6) could be an efficient phosphorescent material due to its better balanced electron/hole-transport performance. The emission transition of terpyridyl arylacetylide Pt(II) complexes is associated with 3MLCT/3LLCT transitions, while the emission transition of phenyl-bipyridine arylisocyanide Pt(II) complexes has 3MLCT/3LLCT/3IL character. To understand the structure-property relationships of the dimeric structures of Pt(II) complexes, we examined the regions and distribution of the different intermolecular non-covalent weak interactions by studying the dimers of pincer-type Pt(II) complexes. RDG analysis visualizes the regions of intermolecular Pt⋯Pt and π-π interactions in dimers. This work offers rich insight into the essential characteristics of Pt(II) aggregations and provides helpful information for designing the new and improved luminescent materials.
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