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Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield
Kramer, Zeb C.1,2; Takahashi, Kaito1; Skodje, Rex T.1,2
刊名JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2010-11-03
DOI10.1021/ja107335t
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
关键词[WOS]GAS-PHASE REACTION ; MOLECULAR-ORBITAL METHODS ; DIELS-ALDER REACTIONS ; BASIS-SETS ; ELIMINATION-REACTIONS ; ORGANIC-REACTIONS ; TRANSITION-STATE ; DYNAMICS ; MECHANISM ; HYDRATION
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.
语种英语
WOS记录号WOS:000283621700019
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141849
专题中国科学院大连化学物理研究所
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
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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.
APA Kramer, Zeb C.,Takahashi, Kaito,&Skodje, Rex T..(2010).Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,132(43),15154-15157.
MLA Kramer, Zeb C.,et al."Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132.43(2010):15154-15157.
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