Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield
文献类型：期刊论文
| 作者 | Kramer, Zeb C.1,2; Takahashi, Kaito1; Skodje, Rex T.1,2 |
| 刊名 | journal of the american chemical society
 |
| 出版日期 | 2010-11-03 |
| 卷号 | 132期号:43页码:15154-15157 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000283621700019 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141849]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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