Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials

	Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials
	Wen, Shu-Hao; Deng, Wei-Qiao; Han, Ke-Li
刊名	physical chemistry chemical physics
	2010
卷号	12 期号:32 页码:9267-9275
ISSN号	1463-9076
通讯作者	邓伟侨 ; 韩克利
产权排序	1;1
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
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
收录类别	SCI
原文出处	false
语种	英语
WOS记录号	WOS:000280708400018
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/103397]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Wen, Shu-Hao,Deng, Wei-Qiao,&Han, Ke-Li.(2010).Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials.physical chemistry chemical physics,12(32),9267-9275.
MLA	Wen, Shu-Hao,et al."Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials".physical chemistry chemical physics 12.32(2010):9267-9275.