基于α-肉桂酰环乙烯酮二硫缩酮的一类新型D-A有机发光材料的理论

王晓峰; 李会学; 袁 焜; 董晓宁; 李晓东; 朱元成

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基于α-肉桂酰环乙烯酮二硫缩酮的一类新型D-A有机发光材料的理论

论文 | 更新时间：2020-08-12

- 基于α-肉桂酰环乙烯酮二硫缩酮的一类新型D-A有机发光材料的理论
- Theoretical Investigation on Novel Donor-acceptor Materials with Organic Light-emitting Diodes Based on α-Cinnamoyl Cyclic Ketene Dithioacetals
- 发光学报 2009年30卷第5期页码：649-657
- 作者机构：
  
  天水师范学院生命科学与化学学院, 甘肃天水 741001
- 作者简介：
- 基金信息：
- DOI：
  中图分类号： O482.31;O621.13;O621.22
- 收稿：2008-12-23，
  
  修回：1900-1-2，
  
  网络首发：2009-10-30，
  
  纸质出版：2009-10-30
- 稿件说明：
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王晓峰, 李会学, 袁焜, 等. 基于α-肉桂酰环乙烯酮二硫缩酮的一类新型D-A有机发光材料的理论[J]. 发光学报, 2009,30(5):649-657.

WANG Xiao-feng, LI Hui-xue, YUAN Kun, et al. Theoretical Investigation on Novel Donor-acceptor Materials with Organic Light-emitting Diodes Based on α-Cinnamoyl Cyclic Ketene Dithioacetals[J]. Chinese Journal of Luminescence, 2009, 30(5): 649-657.
王晓峰, 李会学, 袁焜, 等. 基于α-肉桂酰环乙烯酮二硫缩酮的一类新型D-A有机发光材料的理论[J]. 发光学报, 2009,30(5):649-657. DOI：

WANG Xiao-feng, LI Hui-xue, YUAN Kun, et al. Theoretical Investigation on Novel Donor-acceptor Materials with Organic Light-emitting Diodes Based on α-Cinnamoyl Cyclic Ketene Dithioacetals[J]. Chinese Journal of Luminescence, 2009, 30(5): 649-657. DOI：

摘要

用密度泛函理论B3LYP方法对四种新型D-π-A分子(PKD

NKD

TKD和CKD)进行基态几何构型全优化

计算分子的电离势IP和电子亲和势EA等相关能量。用含时密度泛函(TDDFT)方法计算吸收光谱

用单组态相互作用方法(CIS)优化四种化合物分子的S

激发态结构

分析其能量与发射光谱的关系。根据化合物组成的不同恰当地选择泛函计算分子的发射光谱

并与实验结果对照表明

计算结果比较可靠。

Abstract

paper

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references

. Tang C W, VanSlyke S A. Organic electroluminescent diodes [J]. Appl. Phys. Lett., 1987, 51 (12):913-915.

. Chen C H, Shi J, Tang C W, et al. Recent developments in the synthesis of red dopants for Alq3 hosted electroluminescence [J]. Thin Solid Films, 2000, 363 (1-2):327-331.

. Kulkarni A P, Tonzola C J, Babel A, et al. Electron transport materials for organic light-emitting diodes [J]. Chem. Mater., 2004, 16 (23):4556-4573.

. Thomas K R J, Lin J T, Velusamy M, et al. Color tuning in benzo thiadiazole-based small molecules by amino conjugation/deconjugation: bright red-light-emitting diodes [J]. Adv. Funct. Mater., 2004, 14 (1):83-90.

. Li Xiufang, Deng Zhenbo, Zhang Yuanyuan, et al. Emission mechanism in the Tb complex doped PVK system [J]. Chin. J. Lumin. (发光学报), 2007, 28 (1):39-43 (in Chinese).

. Xu Maoliang, Li Wenlian, Li Mingtao, et al. A new iridium complex with trifluoromethyl-substituted 2-benzo thiophen-2-pyridine ligand and its application in OLEDs [J]. Chin. J. Lumin. (发光学报), 2007, 28 (3):433-436 (in English).

. Li Yangzhou, Teng Feng, Lei Yueqing, et al. Light-emitting properties of electrochemical cell(LEC) based on emitting material doped with DCJTB [J]. Chin. J. Lumin. (发光学报), 2008, 29 (3):425-428 (in Chinese).

. Ding Guiying, Wang Jian, Wang Guangde, et al. High-luminance organic light-emitting devices based on rubrene dopant [J]. Chin. J. Liquid Cryst. Displ. (液晶与显示), 2008, 23 (1):5-10 (in Chinese).

. Zhang X H, Chen B J, Lin X Q, et al. A new family of red dopants based on chromene-containing compounds for organic electroluminescent devices [J]. Chem. Mater., 2001, 13 (5):1565-1569.

. Kulkarni A P, Wu P T, Kwon T W, et al. Phenothiazine-phenylquinoline donor-acceptor molecules: effects of structural isomerism on charge transfer photophysics and electroluminescence [J]. J. Phys. Chem. B, 2005, 109 (42):19584-19594.

. Sun X, Liu Y, Xu X, et al. Novel electroactive and photoactive molecular materials based on conjugated donor-acceptor structures for optoelectronic device [J]. J. Phys. Chem. B, 2005, 109 (21):10786-10792.

. Peng P, Sun S, Zhao Y Q, et al. Novel donor-acceptor materials for organic light-emitting diodes based on a-cinnamoyl cyclic ketene dithioacetals [J]. J. Lumin., 2007, 126 (2):464-468.

. Zhao Y X, Peng P, Zhou Y H, et al. Energy transfer and luminescent properties in PVK and novel donor-acceptor molecular blend system [J]. Chem. J. Chin. Univ.(高等学校化学学报), 2007, 28 (7):1345-1349 (in Chinese).

. Foresman J B, Frisch M J. Exploring Chemistry with Electronic Structure Methods [M]. Pittsburgh PA, Gaussian Inc., 1998, 63-90.

. Wang Y L, Wu G S. Electronic structure characteristics of ESIPT and TICT fluorescence emissions and calculations of emitting energies [J]. Acta Phys. -Chim. Sin. (物理化学学报), 2008, 24 (4):552-560 (in Chinese).

. Wang Y L, Wu G S. Proper choice of XC functionals and calculations of fluorescence-emitting energies for coumarin deri-vatives [J]. Acta Phys. -Chim. Sin.(物理化学学报), 2007, 23 (12):1831-1838 (in Chinese).

. Becke A D. Density-functional exchange-energy approximation with correct asymptotic behavior [J]. Phys. Rev. A, 1988, 38 (6):3098-3100.

. Lee C, Yang W, Parr R G. Development of the colle-salvetti correlation-energy formula into a functional of the electron density [J]. Phys. Rev. B, Condens Matter, 1988, 37 (2):785-789.

. Handy N C, Cohen A. Left-right correlation energy [J]. J. Molecular Phys., 2001, 99 (5):403-412.

. Becke A D. A new mixing of Hartree--Fock and local density-functional theories [J]. J. Chem. Phys., 1993, 98 (2):1372-1377.

. Becke A D. Density-functional thermochemistry. Ⅲ. The role of exact exchange [J]. J. Chem. Phys., 1993, 98 (7):5648-5652.

. Lynch B J, Zhao Y, Truhlar D G. Effectiveness of diffuse basis functions for calculating relative energies by density functional theory [J]. J. Phys. Chem. A, 2003, 107 (9):1384-1388.

. Staroverov V N, Scuseria G E, Tao J, et al. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes [J]. J. Chem. Phys., 2003, 119 (23):12129-12127.

. Cancès E, Mennucci B, Tomasi J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics [J]. J. Chem. Phys., 1997, 107 (8):3032-3035.

. Mennucci B, Tomasi J. Continuum solvation models: A new approach to the problem of solutes charge distribution and cavity boundaries [J]. J. Chem. Phys., 1997, 106 (12):5151-5155.

. Mennucci B, Cancès E, Tomasi J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications [J]. J. Phys. Chem. B, 1997, 101 (49):10506-10517.

. Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03 [M]. Revision B.05. Pittsburgh, PA: Gaussian Inc., 2003,172.

. Li X B, Wang X Y, Yu X L, et al. TD-DFT study on electronic spectrum properties of zinc complex with 8-thiolquinoline anion and its derivatives [J]. Acta Chim. Sinica (化学学报), 2006, 64 (3):208-212 (in Chinese).

. Hehre W J, Radom L, Pople J A. Ab initio Molecular Orbital Theory [M]. New York: John Wiley & Sons, 1986, 133-190.

. Li Z F, Lu L L, Yuan K, et al. TD-DFT study on electronic spectrum properties of ZnqCl2 and its derivatives [J]. Chin. J. Lumin. (发光学报), 2007, 28 (2):179-183 ( in Chinese).

. Wang J F, Feng J K, Ren A M, et al. Quantum chemical studies of absorption and emission spectrocopic properties for oglimeric fluorenes and its derivatives [J]. J. Chin. Univ.(高等学校化学学报), 2004, 25 (4):676-680 (in Chinese).

. Wang J F, Feng J K,Ren A M, et al. Theoretical studies of the absorption and emission properties of the fluorene-based conjugated polymers [J]. Macromolecules, 2004, 37 (7):3451-3458.

. Agrawal A K, Jenekhe S A. Electrochemical properties and electronic structures of conjugated polyquinolines and poly-anthrazolines [J]. Chem. Mater., 1996, 8 (2):579-589.

. Curioni A, Boero M, Andreoni W. Alq3: ab initio calculations of its structural and electronic properties in neutral and charged states [J]. Chem. Phys. Lett., 1998, 294 (4-5):263-271.

. Dreuw A, Weisman J L, Head-Gordon M. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange [J]. J. Chem. Phys., 2003, 119 (6):2943-2946.

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