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题名: Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield
作者: Kramer, Zeb C.1, 2;  Takahashi, Kaito1;  Skodje, Rex T.1, 2
刊名: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
发表日期: 2010-11-03
DOI: 10.1021/ja107335t
卷: 132, 期:43, 页:15154-15157
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The possible catalysis of photochemical reactions by water molecules is considered. Using theoretical simulations, we investigate the HF-elimination reaction of fluoromethanol in small water clusters initiated by the overtone excitation of the hydroxyl group. The reaction occurs in competition with the process of water evaporation that dissipates the excitation and quenches the reaction. Although the transition state barrier is stabilized by over 20 kcal/mol through hydrogen bonding with water, the quantum yield versus energy shows a pronounced delayed threshold that effectively eliminates the catalytic effect. It is concluded that the quantum chemistry calculations of barrier lowering are not sufficient to infer water catalysis in some photochemical reactions, which instead require dynamical modeling.
关键词[WOS]: GAS-PHASE REACTION ;  MOLECULAR-ORBITAL METHODS ;  DIELS-ALDER REACTIONS ;  BASIS-SETS ;  ELIMINATION-REACTIONS ;  ORGANIC-REACTIONS ;  TRANSITION-STATE ;  DYNAMICS ;  MECHANISM ;  HYDRATION
语种: 英语
WOS记录号: WOS:000283621700019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141849
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.Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA
2.CAS, Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian, Peoples R China

Recommended Citation:
Kramer, Zeb C.,Takahashi, Kaito,Skodje, Rex T.. Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2010,132(43):15154-15157.
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