Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution

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	Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution
	Shen, L (Shen, Li); Chen, YH (Chen, Yuhan); Li, XY (Li, Xiyou); Li, CG (Li, Chungang)
刊名	JOURNAL OF MOLECULAR GRAPHICS & MODELLING
	2016
卷号	66 期号:5 页码:187-195
关键词	Pentacene Electron-donating Electron-withdrawing Stability Singlet fission
英文摘要	Pentacene crystals or oligomers undergo efficient singlet exciton fission (SF) after photo-excitation, which is expected to be useful in overcoming the Shockley-Queisser theoretical limit of solar cells. However, pentacenes are extremely unstable in air due to oxidation by oxygen. In this work, we designed a group of pentacene compounds with different substituents at different positions. The energy levels of HOMO and LUMO, which are believed to be closely related to the stability of pentacene, were calculated. The relationship between the molecular structure and the stability was discussed. The driving force for SF was estimated from the difference between the energy of first singlet excited state (E(S-1)) and the energy of two triplet excited state (2 x E(T-1)) following equation E(S-1) - 2E(T-1). Strong electron-withdrawing groups can stabilize pentacene compounds significantly, but induce a decrease on the driving force of SF slightly. Electron-donating groups destabilize the pentacene compounds dramatically and hence the introduction of electron donating groups to pentacene is not recommended. TIPS is an ideal group to improve the stability of pentacene compounds. TIPS does not change the driving force of SF significantly. Sulfur containing groups are also efficient on stabilizing pentacene compounds. These groups increase the driving force of SF at a position, and recued the driving force of SF at other positions. The results of this work provide a theoretical ground for rational design of new SF molecules based on pentacenes.
收录类别	SCI
WOS记录号	WOS:000376806000021
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/4666]
专题	新疆理化技术研究所_环境科学与技术研究室
作者单位	1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Lab Environm Sci & Technol, Urumqi 830011, Peoples R China 2.Shandong Univ, Dept Chem, Jinan 250100, Peoples R China 3.Longkou Entry Exit Inspect & Quarantine Bur Peopl, Jinan, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Shen, L ,Chen, YH ,Li, XY ,et al. Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2016,66(5):187-195.
APA	Shen, L ,Chen, YH ,Li, XY ,&Li, CG .(2016).Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,66(5),187-195.
MLA	Shen, L ,et al."Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 66.5(2016):187-195.