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题名: Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials
作者: Wen, Shu-Hao1;  Deng, Wei-Qiao1;  Han, Ke-Li1
通讯作者: 邓伟侨 ;  韩克利
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2010
DOI: 10.1039/b923862j
卷: 12, 期:32, 页:9267-9275
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The intermolecular electronic coupling (transfer integral) and the intramolecular vibronic coupling (reorganization energy) are key parameters determining the transport properties of organic electronic materials. Using quantum mechanism calculations, we revealed the correlation between the reorganization energies and the partial charge difference values on the conjugated acene backbone, which can be used to evaluate the reorganization energies for acene and acene derivative systems with the same conjugated backbone but different substitutional groups. We used rigorous quantitative functions to investigate the electronic coupling oscillation behavior in slipped-cofacial stacking acene and acene derivative molecules, and revealed characteristic parameters in the electronic coupling oscillation. We suggest using a similar strategy to establish the quantitative structure-activity relationship database for different families of organic semiconducting materials.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  BOND-LENGTH ALTERNATION ;  VIBRATIONAL REORGANIZATION ENERGY ;  DONOR-ACCEPTOR POLYENES ;  HIGH-PERFORMANCE ;  ELECTRON-TRANSFER ;  CHARGE-TRANSPORT ;  HETEROCYCLIC OLIGOMERS ;  TETRACENE DERIVATIVES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000280708400018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103397
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wen, Shu-Hao,Deng, Wei-Qiao,Han, Ke-Li. Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(32):9267-9275.
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