【摘 要】
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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 th
【机 构】
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MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage,School of
【出 处】
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中国化学会第十六届全国有机合成化学学术研讨会
论文部分内容阅读
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)(C≡CAr′)]PF6(Ar′=2,6-Me2C6H3)(complex 2c·PF6)could be an efficient phosphorescent material due to its better balanced electron/hole-transport performance.1 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.2 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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