Structural, Electronic and Optical Properties of Multifunctional Iridium（III） and Platinum（II） Metallophosphors for Organic Light-Emitting Diodes  

作　　者：冉雪芹 封继康 黄维杨 任爱民 同贵江 孙家钟 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin Uni-versity,Changchun 130023,China [2]Department of Chemistry and Centre for Advanced Luminescence Materials,Hong Kong Baptist University,Wa-terloo Road,Kowloon Tong,Hong Kong,China [3]Oepartment of Chemistry,Faculty of Science,Xi'an Jiao Tong University,Xi'an,Shaanxi 710049,China

出　　处：《Chinese Journal of Chemistry》2012年第10期2431-2439,共9页中国化学（英文版）

基　　金：This work is supported by the Major State Basic Re- search Development Program （No. 2002CB613406）, the National Natural Science Foundation of China （No. 20973078）, the Open Project of State Key Laboratory of Supramolecular Structure and Materials of Jilin Univer- sity （No. SKLSSM200716）. W.-Y.W. thanks the Hong Kong Research Grants Council （No. HKBU202709） and the Hong Kong Baptist University （No. FRG2/08- 09/111） for financial support.

摘　　要：An elaborated theoretical investigation on the optical and electronic properties of three fluorene-based plati- num（II） and iridium（III） cyclometalated complexes Pt-a, Ir-a and lr-b is reported. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree Fock ap- proaches, while the lowest triplet excited states are optimized by singles configuration interaction （CIS） methods. At the time-dependent density functional theory （TD-DFT） level, molecular absorption and emission properties were calculated on the basis of optimized ground- and excited-state geometries, respectively. The computational results show that the appearance of triphenylamino （TPA） moiety at the 9-position of fluorene ring favors the hole-creation and leads to red-shifts of absorption and emission spectra. Moreover, Pt-a and Ir-b are nice hole-transporting materials whereas Ir-a has good charge-transfer balance, which render them useful for the realiza- tion of efficient OLEDs （Organic Light-Emitting Diodes）.An elaborated theoretical investigation on the optical and electronic properties of three fluorene-based plati- num（II） and iridium（III） cyclometalated complexes Pt-a, Ir-a and lr-b is reported. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree Fock ap- proaches, while the lowest triplet excited states are optimized by singles configuration interaction （CIS） methods. At the time-dependent density functional theory （TD-DFT） level, molecular absorption and emission properties were calculated on the basis of optimized ground- and excited-state geometries, respectively. The computational results show that the appearance of triphenylamino （TPA） moiety at the 9-position of fluorene ring favors the hole-creation and leads to red-shifts of absorption and emission spectra. Moreover, Pt-a and Ir-b are nice hole-transporting materials whereas Ir-a has good charge-transfer balance, which render them useful for the realiza- tion of efficient OLEDs （Organic Light-Emitting Diodes）.

关 键 词：fluorene-based platinum（II） and iridium（III） cyclometalated complexes optical and electronic proper-ties intraligand mctal-to-ligand charge transfer 

分 类 号：O481[理学—固体物理] O613.71[理学—物理]