title: Mechanism and thermal rate constant for the gas-phase ozonolysis of acenaphthylene in the atmosphere.
abstract: Due to its prevalent presence, it is critical to clarify the atmospheric fate of acenaphthylene (Ary). In this paper, the reaction mechanism of the gas-phase ozonolysis of Ary was investigated by using quantum chemistry methods. Possible reaction pathways were discussed, and the theoretical results were compared with the available experimental data. The rate constants of the crucial elementary reactions were determined by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The main products include secondary ozonide, naphthalene-1,8-dicarbaldehyde, 1,8-naphthalic anhydride, oxaacenaphthylene-2-one, 1-naphthaldehyde, 2-hydroxy-1-naphthaldehyde, and α-hydroxyhydroperoxide. The reaction of the unsaturated cyclo-pentafused ring with O₃ is the dominant pathway. The overall rate constant of the O₃ addition reaction is 5.31×10(-16)cm(3)molecule(-1)s(-1) at 298 K and 1 atm. The atmospheric lifetime of Ary determined by O₃ is about 0.75 h. This work provides a comprehensive investigation of the ozonolysis of Ary and should help to understand its atmospheric fate.
authors: Environment Research Institute, Shandong University, Jinan 250100, PR China.
authors: Juan
authors: J
authors: Dang
authors: Environment Research Institute, Shandong University, Jinan 250100, PR China.
authors: Xiangli
authors: X
authors: Shi
authors: Environment Research Institute, Shandong University, Jinan 250100, PR China. Electronic address: zqz@sdu.edu.cn.
authors: Qingzhu
authors: Q
authors: Zhang
authors: Environment Research Institute, Shandong University, Jinan 250100, PR China.
authors: Jingtian
authors: J
authors: Hu
authors: Environment Research Institute, Shandong University, Jinan 250100, PR China.
authors: Wenxing
authors: W
authors: Wang
keywords: Acenaphthylene; O(3); Oxidation products; Rate constants; Reaction mechanism