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	Theoretical Study on the Reaction Mechanism of the alpha-H and beta-H Abstractions from 1-Pentanol by OH in Atmosphere
	Zhao Yan ; Wang Hui ; Sun Xiaomin ; Zhang Qingzhu ; Wang Wenxing
	2010-10-12 ; 2010-10-12
关键词	1-pentanol reaction mechanism unimolecular decomposition isomerization GAS-PHASE REACTIONS TERT-BUTYL ALCOHOL RATE CONSTANTS HYDROXYL RADICALS METHYL BUTENOL NO3 RADICALS PRODUCTS OXIDATION CHEMISTRY METHANOL Chemistry, Multidisciplinary
中文摘要	The reaction mechanism of the alpha-H and beta-H abstractions from I-pentanol by OH radical has been studied using density functional theory at the B3LYP/6-31G(d) level. The geometries of the stationary points were optimized, and the harmonic vibration frequencies were calculated. The detailed profiles of the free energy surfaces for the reactions were constructed. The calculation results show that the main products of the alpha-H and beta-H abstraction-initiated channels are I-pentanal and 1-butanal, respectively. All the products from the two reaction channels can contribute to the formation of secondary organic aerosol through nucleation, hydration or absorption since their polarity and water-solubility are enhanced.
语种	中文 ; 中文
出版者	SCIENCE PRESS ; BEIJING ; 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/79683]
专题	清华大学
推荐引用方式 GB/T 7714	Zhao Yan,Wang Hui,Sun Xiaomin,et al. Theoretical Study on the Reaction Mechanism of the alpha-H and beta-H Abstractions from 1-Pentanol by OH in Atmosphere[J],2010, 2010.
APA	Zhao Yan,Wang Hui,Sun Xiaomin,Zhang Qingzhu,&Wang Wenxing.(2010).Theoretical Study on the Reaction Mechanism of the alpha-H and beta-H Abstractions from 1-Pentanol by OH in Atmosphere..
MLA	Zhao Yan,et al."Theoretical Study on the Reaction Mechanism of the alpha-H and beta-H Abstractions from 1-Pentanol by OH in Atmosphere".(2010).

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