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学科主题: 物理化学
题名: FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION
作者: Liu, Yu-Hui1;  Zhou, Pan-Wang
通讯作者: 周潘旺
关键词: The photolysis dynamics ;  9-fluorenol ;  time-dependent density functional theory
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2012-06-01
DOI: 10.1142/S0219633612500265
卷: 11, 期:3, 页:493-504
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, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Time-dependent density functional theory (TDDFT) and second-order coupled cluster method with resolution-of-the-identity approximation (RICC2) were used to investigate the photolysis dynamics of 9-fluorenol (FOH) in alcohols. In this work, a novel mechanism for the accelerated photolysis dynamics of FOH in alcohols is proposed for the first time. The two hydrogen bonds present different effects in the dissociation process of C-9-O bond in MeOH center dot center dot center dot FOH center dot center dot center dot MeOH trimer: formation of hydrogen bond MeOH center dot center dot center dot FOH could weaken the C9-O bond, while, hydrogen bond FOH center dot center dot center dot MeOH fastens the bond. Moreover, the thermodynamic equilibrium can be accomplished in both ground and excited states between hydrogen-bonded complexes, since the hydrogen bond reorganization occurs in hundreds of femtosecond upon the excitation. The excited-state potential energy (PE) curves along C9-O bond have been optimized in S-1 state. The cleavage of C9-O bond upon the photoexcitation would be facilitated effectively in MeOH center dot center dot center dot FOH dimer. This leads the thermodynamic equilibrium between hydrogen-bonded complexes leaning to the side of MeOH center dot center dot center dot FOH dimer to quench the fluorescence. Therefore, the photolysis of 9-fluorenol in alcohols can be facilitated effectively by MeOH center dot center dot center dot FOH hydrogen bond via excited-state hydrogen bond reorganization. Additionally, the excited-state hydrogen bond reorganization is also the rate-controlling step in photolysis of FOH in alcohols, since there is no barrier in the PE curve of MeOH center dot center dot center dot FOH dimer.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  AQUEOUS-SOLUTION ;  PHOTODISSOCIATION DYNAMICS ;  ELECTRONIC-STRUCTURE ;  266 NM ;  TIME ;  CATION ;  PHOTOSOLVOLYSIS ;  FLUORESCENCE ;  DERIVATIVES
语种: 英语
WOS记录号: WOS:000305540600002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118075
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:
Liu, Yu-Hui,Zhou, Pan-Wang. FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2012,11(3):493-504.
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