Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitution
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- 作者：Li Shenb ; Yuhan Chenb ; Xiyou Lia ; b ; xiyouli@upc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; xiyouli@sdu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Chungang Lic
- 关键词：Pentacene ; Electron-donating ; Electron-withdrawing ; Stability ; Singlet fission
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：66
- 期：Complete
- 页码：187-195
- 全文大小：2164 K
文摘
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The stability of pentacene derivatives is discussed based on the frontier orbital energies.
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Electron-withdrawing groups can stabilized pentacene derivatives efficiently.
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Sulfur containing groups are efficient on stabilizing pentacene compounds.
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Singlet fission of pentacenes are exothermic, no mater what kind of substituent is connected.