[1]姜昆,张静,熊雪莲,等.理论研究乙酰丙酮酸二(2-苯基吡啶)铱的电子光谱[J].泉州师范学院学报,2019,(06):1-6.
 JIANG Kun,ZHANG Jing,XIONG Xuelian,et al.Theoretical Study on the Phosphorescence Properties of Bis (2-phenylpyridine)(Acetylacetonate)Iridium(Ⅲ)[J].,2019,(06):1-6.
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理论研究乙酰丙酮酸二(2-苯基吡啶)铱的电子光谱()
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《泉州师范学院学报》[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2019年06期
页码:
1-6
栏目:
化学·生命科学
出版日期:
2019-12-15

文章信息/Info

Title:
Theoretical Study on the Phosphorescence Properties of Bis (2-phenylpyridine)(Acetylacetonate)Iridium(Ⅲ)
文章编号:
1009-8224(2019)06-0001-06
作者:
姜昆1张静2熊雪莲2江霞2陈广慧2*
1.汕头职业技术学院 自然科学系,广东 汕头 515063; 2.汕头大学 理学院,广东 汕头 515063
Author(s):
JIANG Kun1ZHANG Jing2XIONG Xuelian2JIANG Xia2CHEN Guanghui2*
1.College of Science,Shantou Polytechnic,Guangdong 515063,China; 2.College of Science,Shantou University,Guangdong 515063,China
关键词:
密度泛函理论 铱配合物 吸收光谱 发射光谱
Keywords:
iridium complex density functional theory absorption spectra emission spectra
分类号:
O64
文献标志码:
A
摘要:
以实验合成的乙酰丙酮酸二(2-苯基吡啶)铱[Ir(III)(ppy)2(acac)]为研究对象,基于密度泛函理论对配合物基态及激发态的几何、电子结构、吸收光谱和磷光发射光谱进行了系统理论研究.结果表明:259 nm和410 nm吸收峰对应的电子跃迁归属为1MLCT/1ILCT,519 nm处的发射峰归属为3MLCT/3ILCT电子跃迁.对[Ir(III)(ppy)2(acac)]配合物分子结构与电子跃迁规律、吸收发射光谱之间的关系做出了解释.
Abstract:
Based on the density functional theory(DFT),we investigated the geometrical and electronic structures in ground and excited states,absorption and emission spectra of Ir(ppy)2(acac)Bis(2-phenylpyridine)(acetylacetonate)Iridium(III).According to the calculation results and molecular orbital compositions,it was shown that the adsorption peaks at 259 nm and 410 nm correspond to the 1MLCT/1ILCT,while the emission peak at 519 nm corresponds to the 3MLCT/3ILCT charge transfer.The present work interpretes the relationship between molecular structures as well as adsorption and emission spectra properties.

参考文献/References:

[1] LAMANSKY S,DJUROVICH P,MURPHY D,et al.Highly phosphorescent bis-cyclometalated bridium complexes:synthesis,photophysical characterization,and use in organic light emitting diodes[J].Journal of the American Chemical Society,2001,123(18):4304-4312.
[2] BARANOFF E,SUAREZ S,BUGNON P,et al.Sublimation not an innocent technique:a case of bis-cyclometalated iridium emitter for OLED[J].Inorganic Chemistry,2008,47(15):6575-6577.
[3] SASABE H,TAKAMATSU J,MOTOYAMA T,et al.High-efficiency blue and white organic light-emitting devices incorporating a blue iridium carbene complex[J].Advanced Materials,2010,22(44):5003-5007.
[4] YOU Y,PARK S Y.Phosphorescent iridium(III)complexes:toward high phosphorescence quantum efficiency through ligand control[J].Dalton Transactions,2009(8):1267-1282.
[5] YERSIN H,RAUSCH A F,CZERWIENIEC R,et al.The triplet state of organo-transition metal compounds.triplet harvesting and singlet harvesting for efficient OLEDs[J].Coordination Chemistry Reviews,2011,255(21):2622-2652.
[6] RAUSCH A F,HOMEIER H H H,YERSIN H.Organometallic Pt(II)and Ir(III)triplet emitters for OLED applications and the role of spin-orbit coupling:a study based on high-resolution optical spectroscopy[M]//Photophysics of Organometallics.Berlin:Heidelberg,2010:193-235.
[7] TAMAYO A B,GARON S,SAJOTO T,et al.Cationic Bis-cyclometalated iridium(III)diimine complexes and their use in efficient blue,green,and red electroluminescent devices[J].Inorganic Chemistry,2005,44(24):8723-8732.
[8] ZHANG X,YANG C,QIN J.Progress of research on organometallic electrophosphorescent materials[J].Chinese Journal of Organic Chemistry,2005,25(8):873-879.
[9] ZHAO Q,LI F Y,HUANG C H.Advances in white organic light emitting devices using phosphorescent emitters[J].Progress in Chemistry,2006,18(5):526-532.
[10] LAMANSKY S,DJUROVICH P,MURPHY D,et al.Highly phosphorescent bis-cyclometalated iridium complexes:synthesis,photophysical characterization,and use in organic light emitting diodes[J].Journal of the American Chemical Society,2001,123(18):4304-4312.
[11] 晏彩先,李艳,常桥稳,等.高效磷光材料 Ir(ppy)2(acac)的批量合成,结构表征及光物理性能测试[J].稀有金属,2015,2:8-10.
[12] RUNGE E,GROSS E K.Density-functional theory for time-dependent systems[J].Phys Rev Lett,1984,52(12):997-1002.
[13] BECKE A D.Density-functional exchange-energy approximation with correctasymptotic behavior[J].Phys Rev A,1988,38(6):3098-3103.
[14] BECKE A D.Becke's 3 parameter functional combined with the non-local correlation[J].J Chem Phys,1993,98:5648-5652.
[15] ADAMO C,BARONE V.Toward reliable density functional methods without adjustable parameters:the pbe0 model[J].J Chem Phys,1999,110(13):6158-6170.
[16] ZHAO Y,TRUHLAR D G.The M06 suite of density functionals for main group thermochemistry,thermochemical kinetics,noncovalent interactions,excited states,and transition elements:two new functionals and systematic testing of four m06-class functionals and 12 other functionals[J].Theor Chem Acc,2008,120(1/2/3):215-241.
[17] HAY P J,WADT W R.Ab initio effective core potentials for molecular calculations potentials for k to au including the outermost core orbitals[J].J Chem Phys,1985,82(1):299-310.
[18] FRISCH M J,TRUCKS G M,SCHLEGEL H B,et al.Gaussian 09,Revision a.01[Z].Wallingford: Gaussian Inc,2009.

备注/Memo

备注/Memo:
收稿日期:2019-08-22
通信作者:陈广慧(1972-),男,吉林牡丹江人,教授,博士,主要从事化学理论计算研究,E-mail:ghchen@stu.edu.cn.
更新日期/Last Update: 2019-12-15