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题名: Density functional theory study on photophysical properties of the porphyrins derivatives with through-bond energy transfer characters
作者: Ren, Xue-Feng1;  Ren, Ai-Min1;  Feng, Ji-Kang1;  Zhou, Xin2
关键词: Through-bond energy transfer ;  Ionization potentials ;  Electron affinity ;  Reorganization energy ;  Exciton binding energy
刊名: ORGANIC ELECTRONICS
发表日期: 2010-06-01
DOI: 10.1016/j.orgel.2010.03.019
卷: 11, 期:6, 页:979-989
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology ;  Physical Sciences
类目[WOS]: Materials Science, Multidisciplinary ;  Physics, Applied
研究领域[WOS]: Materials Science ;  Physics
英文摘要: Density functional theory (DFT) calculations have been carried out on the electronic structures, electronic spectra, carrier injection and transport properties of a series of porphyrin derivatives, 5,15-di(R) porphyrin, 5,10,15,20-tetra(R) porphyrin, and Zn-5,10,15,20-tetra(R)porphyrin, namely, DCP, TCP, and ZCP (where R = carbazole); DMP, TMP, and ZMP (where R = N,N-dimethyl-phenyl); DQP, TQP, and ZQP (where R = 2,3,6,7-tetrahydro-1H,5H-benzo[ij]puinolizine). The through-bond (TB) energy transfer process in these porphyrin derivatives has been verified by three aspects of characters, i.e. electronic structures, Dexter-type and Forster-type energy transfer. Moreover, the reasons for their high efficiency as red emitting materials have been revealed by the investigations of the ionization potential (IP), electron affinity (EA), reorganization energy (lambda), and exciton binding energy (E(b)). These structure-property relationships provide a valuable guide for the design and synthesis of highly efficient red light-emitting materials based on porphyrin derivatives. (C) 2010 Elsevier B.V. All rights reserved.
关键词[WOS]: LIGHT-EMITTING-DIODES ;  ORGANIC ELECTROLUMINESCENT DEVICES ;  FREE-BASE PORPHYRIN ;  TRANSFER CASSETTES ;  EXCITED-STATES ;  RED ;  BLUE ;  CARBAZOLE ;  COMPLEXES ;  EMISSION
语种: 英语
WOS记录号: WOS:000277935200002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141784
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, State Key Lab Catalysis, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Ren, Xue-Feng,Ren, Ai-Min,Feng, Ji-Kang,et al. Density functional theory study on photophysical properties of the porphyrins derivatives with through-bond energy transfer characters[J]. ORGANIC ELECTRONICS,2010,11(6):979-989.
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