摘要
In recent years,cyclometalated Pt(Ⅱ)complexes with a terdentate ligand have been used as prospective blue phosphorescent materials.For improving these materials further,the introduction of o-carborane is treated as an excellent strategy to promote the luminescence efficiency.A series of new materials show over 82%phosphorescence quantum yield and good stability,but they are still not fully elucidated.In this work,several different stable o-carborane cages are introduced into the traditional C,N,C-cyclometalated Pt(Ⅱ)complexes in order to explore their influence completely in contrast to the original phenyl ligand from the view of theoretical investigation.Comprehensive analyses of the geometric structure,molecular orbital and configuration information,spin-orbit coupling elements,vibrational modes,etc.have been carried out.More importantly,our theoretical model highlights that the embedded o-carborane ligands will have an impact on the photophysical properties and quantum efficiency of these Pt(Ⅱ)complexes significantly,which can provide a valuable guideline for designing and regulating several aspects of highly efficient blue phosphorescent materials.
基金
supported by the State Key Development Program for Basic Research of China(Grant No.2013CB834801)
the Natural Science Foundation of China(Grant No.21573088)
the Young Scholar Training Program of Jilin University
the Open Project Funding of Beijing National Laboratory for Molecular Sciences(BNLMS).
