title: Mechanism and kinetic study of 3-fluoropropene with hydroxyl radical reaction.
abstract: Potential energy surface for the reaction of hydroxyl radical (OH) with 3-fluoropropene (CH₂CHCH₂F) has been studied to evaluate the reaction mechanisms, possible products and rate constants. It has been shown that the CH₂CHCH₂F with OH reaction takes place via a barrierless addition/elimination and hydrogen abstraction mechanism. It is revealed for the first time that the initial step for the barrierless additional process involves a pre-reactive loosely bound complex (CR1) that is 1.60 kcal/mol below the energy of the reactants. Subsequently, the reaction bifurcates into two different pathways to form IM1 (CH₂CHOHCH₂F) and IM2 (CH₂OHCHCH₂F), which can decompose or isomerize to various products via complicated mechanisms. Variational transition state model and multichannel RRKM theory are employed to calculate the temperature-, pressure-dependent rate constants and branching ratios. At atmospheric pressure with He as bath gas, IM1 formed by collisional stabilization is dominated at T≤600 K; whereas the direct hydrogen abstraction leading to CH₂CHCHF and H₂O are the major products at temperatures between 600 and 3000 K, with estimated contribution of 72.9% at 1000 K. Furthermore, the predicted rate constants are in good agreement with the available experimental values.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, PR China.
authors.forename: Yunju
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Ningxia Entry-Exit Inspection and Quarantine Bureau, Yinchuan, Ningxia 750001, PR China.
authors.forename: Kai
authors.initials: K
authors.lastname: Chao
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, PR 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, PR 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, PR 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, PR China. Electronic address: wangrs@nenu.edu.cn.
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D000473:Alkanes; D006845:Hydrocarbons, Fluorinated; D017665:Hydroxyl Radical
keywords: CH(2)CHCH(2)F; OH; RRKM theory; Rate constant; Transition state