title: Theoretical study on the gas phase reaction of allyl alcohol with hydroxyl radical.
abstract: The complex potential energy surface of allyl alcohol (CH2CHCH2OH) with hydroxyl radical (OH) has been investigated at the G3(MP2)//MP2/6-311++G(d,p) level. On the surface, two kinds of pathways are revealed, namely, direct hydrogen abstraction and addition/elimination. Rice-Ramsperger-Kassel-Marcus theory and transition state theory are carried out to calculate the total and individual rate constants over a wide temperature and pressure region with tunneling correction. It is predicted that CH2CHOHCH2OH (IM1) formed by collisional stabilization is dominate in the temperature range (200-440 K) at atmospheric pressure with N2 (200-315 K at 10 Torr Ar and 100 Torr He). The production of CH2CHCHOH + H2O via direct hydrogen abstraction becomes dominate at higher temperature. The kinetic isotope effect (KIE) has also been calculated for the title reaction. Moreover, the calculated rate constants and KIE are in good agreement with the experimental data.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P. R. China.
authors.forename: Yunju
authors.initials: Y
authors.lastname: Zhang
authors.forename: Kai
authors.initials: K
authors.lastname: Chao
authors.forename: Jingyu
authors.initials: J
authors.lastname: Sun
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su
authors.forename: Xiumei
authors.initials: X
authors.lastname: Pan
authors.forename: Jingping
authors.initials: J
authors.lastname: Zhang
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
mesh_terms: D001274:Atmospheric Pressure; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D020005:Propanols / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D005740:Gases; D020005:Propanols; D017665:Hydroxyl Radical; C006463:allyl alcohol; D006859:Hydrogen