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学科主题: 物理化学
题名: Hydrogen Bonding Effects on the Photophysical Properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine
作者: Yang, Song-qiu1, 2;  He, Guo-zhong1
通讯作者: 羊送球
关键词: 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine ;  Time-dependent density functional theory ;  Femtosecond transient absorption spectroscopy ;  Hydrogen bonding effect
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-06-27
DOI: 10.1088/1674-0068/25/03/254-260
卷: 25, 期:3, 页:254-260
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
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Time-dependent density functional theory (TDDFT) and femtosecond transient absorption spectroscopy were used to investigate the photophysical properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine (PTZ4) and 3-keto-1H-pyrido[3,2,1-kl]phenothiazine (PTZ5). The calculated results obtained from TDDFT suggest that the red-shifts of the absorption spectra of these two fluorophores in methanol are due to the formation of hydrogen-bonded complexes at the ground state. Four conformers of PTZ4 were obtained by TDDFT. The two fluorescence peaks of PTZ4 in tetrahydrofuran (THF) came from the ICT states of the four conformers. The fluorescence of PTZ4 in THF showed a dependence on the excitation wavelength because of butterfly bending. The excited state dynamics of PTZ4 in THF and methanol were obtained by transient absorption spectroscopy. The lifetime of the excited PTZ4 in methanol was 53.8 ps, and its relaxation from the LE state to the ICT state was completed within several picoseconds. The short lifetime of excited PTZ4 in methanol was due to the formation of out-of-plane model hydrogen bonds between PTZ4 and methanol at the excited state.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  EXCITED-STATE DYNAMICS ;  PROTON-TRANSFER ;  RADIATIONLESS DEACTIVATION ;  MOLECULAR-MECHANISM ;  ULTRAFAST DYNAMICS ;  SINGLET-STATE ;  FLUORESCENCE ;  ALCOHOLS ;  FLAVIN
语种: 英语
WOS记录号: WOS:000306535500002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118390
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
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Yang, Song-qiu,He, Guo-zhong. Hydrogen Bonding Effects on the Photophysical Properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(3):254-260.
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