Photophysical Properties and Intermolecular Interactions of Organoplatinum(Ⅱ) Complexes

【作者】 Hongyan Ning； Xiuxue Huang； 杨丽； Jiaxu Zhang；

【Author】 Hongyan Ning;Xiuxue Huang;Li Yang;Jiaxu Zhang;MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage,School of Chemistry and Chemical Engineering,Harbin Institute of Technology;

【机构】 MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage,School of Chemistry and Chemical Engineering,Harbin Institute of Technology； 哈尔滨工业大学；

【摘要】 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-Me2 C₆ H₃）（complex 2 c·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 ³ MLCT/³ LLCT transitions,while the emission transition of phenyl-bipyridine arylisocyanide Pt（Ⅱ） complexes has ³ MLCT/³ LLCT/³ IL 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.更多还原

【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）（C≡CAr’）]PF₆（Ar’=2,6-Me2 C₆ H₃）（complex 2 c·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 ³ MLCT/³ LLCT transitions,while the emission transition of phenyl-bipyridine arylisocyanide Pt（Ⅱ） complexes has ³ MLCT/³ LLCT/³ IL 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.更多还原