Kinetics of the gas-phase reactions of NO3 radicals with ethyl acrylate,n-butyl acrylate,methyl methacrylate and ethyl methacrylate |
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| Authors: | Kun Wang Maofa Ge Weigang Wang |
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| Affiliation: | 1. Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China;2. Graduate School of Chinese Academy of Sciences, Beijing, 100049, China;1. Institute for Computational Science and Technology and International University, Vietnam National University, Ho Chi Minh City, Viet Nam;2. Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, Hsinchu 300, Taiwan;3. Danang University of Science Technology, The University of Danang, Viet Nam;4. Department of Chemistry, Emory University, Atlanta, GA, USA;1. ITHES (UBA-CONICET), Laboratorio de Procesos Catalíticos, Departamento de Ing. Química, Facultad de Ingeniería, Universidad de Buenos Aires, Pabellón de Industrias, Ciudad Universitaria, 1428 C.A.B.A., Argentina;2. INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón II, Ciudad Universitaria, 1428 C.A.B.A., Argentina;1. Clean Combustion Research Center, Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology (KAUST), 23955-6900 Thuwal, Saudi Arabia;2. Department of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6, H-6725 Szeged, Hungary;3. Institute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Hungary;1. State Key Laboratory of Atmospheric Boundary Layer Physics and Atmospheric Chemistry, Institute of Atmospheric Physics, Chinese Academy of Sciences, Beijing 100029, China;2. College of Earth Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;3. Department of Atmospheric Chemistry and Environmental Sciences, College of Earth Sciences, University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | The relative rate method has been used to determine the rate constants for the gas-phase reactions of NO3 radicals with a series of acrylate esters: ethyl acrylate (k1), n-butyl acrylate (k2), methyl methacrylate (k3) and ethyl methacrylate (k4) at 298 ± 1 K and 760 Torr. The obtained rate constants are k1 = (1.8 ± 0.25) × 10?16 cm3 molecule?1 s?1, k2 = (2.1 ± 0.33) × 10?16 cm3 molecule?1 s?1, k3 = (3.6 ± 1.2) × 10?15 cm3 molecule?1 s?1, k4 = (4.9 ± 1.7) × 10?15 cm3 molecule?1 s?1. The experimental rate constants are in good agreement with theoretical rate constants calculated by an algorithm of the correlation between the rate constants and the orbital energies for the reactions of unsaturated VOCs with NO3 radicals. In addition, the atmospheric lifetimes of the compound against NO3 attack are estimated and the results show that NO3 reactions contribute little to the atmospheric losses of acrylate esters except in polluted regions. |
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