title: Theoretical study on the gas phase reaction of allyl chloride with hydroxyl radical.
abstract: The reaction of allyl chloride with the hydroxyl radical has been investigated on a sound theoretical basis. This is the first time to gain a conclusive insight into the reaction mechanism and kinetics for important pathways in detail. The reaction mechanism confirms that OH addition to the C=C double bond forms the chemically activated adducts, IM1 (CH2CHOHCH2Cl) and IM2 (CH2OHCHCH2Cl) via low barriers, and direct H-abstraction paths may also occur. Variational transition state model and multichannel RRKM theory are employed to calculate the temperature-, pressure-dependent rate constants. The calculated rate constants are in good agreement with the experimental data. At 100 Torr with He as bath gas, IM6 formed by collisional stabilization is the major products in the temperature range 200-600 K; the production of CH2CHCHCl via hydrogen abstractions becomes dominant at high temperatures (600-3000 K).
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Yunju
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Ningxia Entry-Exit Inspection and Quarantine Bureau, Yinchuan, Ningxia 750001, People's Republic of China.
authors.forename: Kai
authors.initials: K
authors.lastname: Chao
authors.affiliation: College of Chemistry and Environmental Engineering, Hubei Normal University, Cihu Road 11, Huanshi, Hubei 435002, People's Republic of China.
authors.forename: Jingyu
authors.initials: J
authors.lastname: Sun
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Wanqiao
authors.initials: W
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Haijie
authors.initials: H
authors.lastname: Shi
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Cen
authors.initials: C
authors.lastname: Yao
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Xiumei
authors.initials: X
authors.lastname: Pan
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Jingping
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
mesh_terms: D000498:Allyl Compounds / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D011312:Pressure; D011789:Quantum Theory; D013696:Temperature
chemical_list: D000498:Allyl Compounds; D005740:Gases; D017665:Hydroxyl Radical; C023698:allyl chloride