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 ...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）.展开更多
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.
文摘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）.
