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学科主题: 物理化学
题名: The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives
作者: Zhou, Panwang1;  Liu, Jianyong1;  Yang, Songqiu1;  Chen, Junsheng1;  Han, Keli1;  He, Guozhong1
通讯作者: 韩克利
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2012
DOI: 10.1039/c2cp42167d
卷: 14, 期:43, 页:15191-15198
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 ground and excited state geometries, the excitation and emission energies for a series of fluorescein derivatives in aqueous solutions have been investigated using time-dependent density functional theory (TD-DFT) with B3LYP and a long-range corrected CAM-B3LYP functional. The RI-CC2 method was employed to confirm the CAM-B3LYP results. As far as we know, the excited state geometries for a series of fluorescein derivatives were optimized for the first time, and the conformational changes upon photoexcitation were discussed. Importantly, the previous proposed photo induced electron transfer (PeT) mechanism for dictating the fluorescence quantum yield (Phi(fl)) of fluorescein derivatives was not fully supported by our calculations. Internal conversion may still be the most likely mechanism for dictating the Phi(fl) of fluorescein derivatives, which indicates a need for further experimental and theoretical studies on the excited state dynamics of fluorescein derivatives.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  CHARGE-TRANSFER ;  EXCITED-STATES ;  NITRIC-OXIDE ;  ANISOTROPIC DIELECTRICS ;  BIOLOGICAL APPLICATIONS ;  IDENTITY APPROXIMATION ;  INTERNAL-CONVERSION ;  SPECTRAL PROPERTIES ;  AQUEOUS-SOLUTION
语种: 英语
WOS记录号: WOS:000310005700054
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118314
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, Liaoning, Peoples R China

Recommended Citation:
Zhou, Panwang,Liu, Jianyong,Yang, Songqiu,et al. The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14(43):15191-15198.
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