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Experimental and Computational Studies of Criegee Intermediate syn-CH3CHOO Reaction with Hydrogen Chloride.
Liu, Siyue; Zhou, Xiaohu; Chen, Yang; Liu, Yiqiang; Yu, Shengrui; Takahashi, Kaito; Ding, Hongbin; Ding, Zhenfeng; Yang, Xueming; Dong, Wenrui.
Afiliação
  • Liu S; Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams, Chinese Ministry of Education, School of Physics, Dalian University of Technology, Dalian 116024, China.
  • Zhou X; State Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian Institute of Chemical Physics, Dalian 116023, China.
  • Chen Y; State Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian Institute of Chemical Physics, Dalian 116023, China.
  • Liu Y; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
  • Yu S; Zhang Dayu School of Chemistry, Dalian University of Technology, Dalian 116024, China.
  • Takahashi K; State Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian Institute of Chemical Physics, Dalian 116023, China.
  • Ding H; Key Laboratory of Chemical Lasers, Chinese Academy of Sciences, Dalian Institute of Chemical Physics, Dalian 116023, China.
  • Ding Z; University of Chinese Academy of Sciences, Beijing 100049, China.
  • Yang X; State Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian Institute of Chemical Physics, Dalian 116023, China.
  • Dong W; School of Materials Science and Engineering, Anyang Institute of Technology, Anyang 455000, China.
J Phys Chem A ; 125(39): 8587-8594, 2021 Oct 07.
Article em En | MEDLINE | ID: mdl-34558283
Hydrogen chloride (HCl) contributes substantially to the atmospheric Cl; both species could affect the composition of Earth's atmosphere and the fate of pollutants. Here, we present the kinetics study for syn-CH3CHOO reaction with HCl using experimental measurement and theoretical calculations. The experiment was conducted in a flow tube reactor at a pressure of 10 Torr and temperatures ranging from 283 to 318 K by using the OH laser-induced fluorescence (LIF) method. Transition-state theory and quantum chemistry calculations with QCISD(T) were used to calculate the rate coefficients. Weak negative temperature dependence was observed with a measured activation energy of -(2.98 ± 0.12) kcal mol-1 and a calculated zero-point-corrected barrier energy of -3.29 kcal mol-1. At 298 K, the rate coefficient was measured to be (4.77 ± 0.95) × 10-11 cm3 s-1, which was in reasonable agreement with 2.2 × 10-11 cm3 s-1 from the theoretical calculation.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China
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