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Reaction Kinetics of Trans-Sobrerol and 8-p-Menthen-1,2-diol with Hydroxyl Radical in Aqueous Solution: A Combined Experimental and Theoretical Study
Yan Long,Xin Tong,Tong-mei Ma*,Li-ming Wang*
Author NameAffiliationE-mail
Yan Long School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, China  
Xin Tong School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, China  
Tong-mei Ma* School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, China tongmei@scut.edu.cn 
Li-ming Wang* School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, ChinaGuangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control, South China University of Technology, Guangzhou 510006, China wanglm@scut.edu.cn 
Abstract:
Trans-sobrerol (Sob) and 8-p-menthen-1,2-diol (Limo-diol) are the primary products in the atmospheric oxidation of α-pinene and limonene, respectively. Because of their low volatility, they associate more likely to the liquid particles in the atmosphere, where they are subject to the aqueous phase oxidation by the atmospheric oxidants. In this work, through experimental and theoretical study, we first provide the rate constants of Sob and Limo-diol reacting with hydroxyl radical (·OH) in aqueous solution at room temperature of 304±3 K and 1 atm pressure, which are (3.05±0.5)×109 and (4.57±0.2)×109 L/(mol·s), respectively. Quantum chemistry calculations have also been employed to demonstrate the solvent effect on the rate constants in aqueous phase and the calculated results agree well with the measurements. Some reaction products have been identified based on liquid chromatography combined with mass spectroscopy and theoretical calculations.
Key words:  Unsaturated alcohols, Hydroxyl radical, Aqueous-phase reaction, Kinetic, Theoretical calculations
FundProject:
OH与蒎烯醇和柠檬烯醇液相反应动力学的实验和理论研究
龙艳,童鑫,马彤梅*,王黎明*
摘要:
蒎烯醇与柠檬烯醇分别是α-蒎烯和柠檬烯大气氧化反应的重要产物,它们的挥发性很低,因而容易进入大气的液相粒子,在颗粒相中被大气氧化剂引发液相氧化反应. 通过实验和理论计算研究,首次在304±3 K和大气压下测得这两种醇与OH的液相反应速率,其速率常数分别为(3.05±0.5)×109和(4.57±0.2)×109 L/(mol·s). 采用量子化学密度泛函法计算这两个液相反应的速率常数,计算中考虑了溶剂化效应的影响,计算结果与实验值符合得较好,并用液质联用和理论计算证实了一些反应产物.
关键词:  蒎烯醇,柠檬烯醇,OH自由基,液相反应速率
DOI:10.1063/1674-0068/28/cjcp1504066
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